cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate

C36H50N2O8 — CID 158423543

IUPACcis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
SMILESCC1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H]1C(c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29NO4.C16H21NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7;1-10-12(11-8-6-5-7-9-11)16(10,13(18)19)17-14(20)21-15(2,3)4/h8-13,15H,1-7H3,(H,21,23);5-10,12H,1-4H3,(H,17,20)(H,18,19)/t13?,15-,20+;10-,12?,16-/m10/s1
InChIKeyHATUPTRWFJJGFS-OTAJEMIFSA-N
MW638.80 g/mol
LogP6.79
Rot. Bonds6

About cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate

cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate (PubChem CID 158423543) has the molecular formula C36H50N2O8 and a molecular weight of 638.80 g/mol. Its IUPAC name is cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
PubChem CID158423543
Molecular FormulaC36H50N2O8
Molecular Weight638.80 g/mol
Exact Mass638.36
IUPAC Namecis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
SMILESCC1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H]1C(c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)O
InChIInChI=1S/C20H29NO4.C16H21NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7;1-10-12(11-8-6-5-7-9-11)16(10,13(18)19)17-14(20)21-15(2,3)4/h8-13,15H,1-7H3,(H,21,23);5-10,12H,1-4H3,(H,17,20)(H,18,19)/t13?,15-,20+;10-,12?,16-/m10/s1
InChIKeyHATUPTRWFJJGFS-OTAJEMIFSA-N
XLogP6.79
TPSA140.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.80
LogP ≤ 56.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,2R,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate
CID 67524570
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009512
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
tert-butyl N-[2-(methoxymethyl)-1-(methoxymethylcarbamoyl)-3-phenylcyclopropyl]carbamate
CID 67525010
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
cis-tert-butyl (1S,2S)-2-methyl-1-[(2-oxo-1,3-oxazolidin-3-yl)sulfonylamino]-3-phenylcyclopropane-1-carboxylate
CID 59692324
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
6-[(2-methylpropan-2-yl)oxycarbonylamino]-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 83679887
trans-ditert-butyl (2S,6S)-4-oxo-2,6-diphenylcyclohexane-1,1-dicarboxylate
CID 102122342
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The IUPAC name of cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate (CID 158423543) is cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The canonical SMILES for cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate is CC1[C@H](c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.C[C@H]1C(c2ccccc2)[C@]1(NC(=O)OC(C)(C)C)C(=O)O.
What is the InChIKey of cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
The InChIKey is HATUPTRWFJJGFS-OTAJEMIFSA-N. The full InChI is InChI=1S/C20H29NO4.C16H21NO4/c1-13-15(14-11-9-8-10-12-14)20(13,16(22)24-18(2,3)4)21-17(23)25-19(5,6)7;1-10-12(11-8-6-5-7-9-11)16(10,13(18)19)17-14(20)21-15(2,3)4/h8-13,15H,1-7H3,(H,21,23);5-10,12H,1-4H3,(H,17,20)(H,18,19)/t13?,15-,20+;10-,12?,16-/m10/s1.
What are the key properties of cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate?
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate has a molecular weight of 638.80 g/mol, XLogP of 6.79, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylic acid;trans-tert-butyl (1S,3R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 158423543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).