trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate

C16H21NO4 — CID 10946226

IUPACtrans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m1/s1
InChIKeyAWAKPKGIPXODOP-WBMJQRKESA-N
MW291.35 g/mol
LogP2.61
Rot. Bonds3

About trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate (PubChem CID 10946226) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate.

Molecular Properties

Compound Nametrans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
PubChem CID10946226
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Nametrans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1
InChIInChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m1/s1
InChIKeyAWAKPKGIPXODOP-WBMJQRKESA-N
XLogP2.61
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 93047912
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
trans-methyl (1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(1H-pyrazol-4-yl)cyclopropane-1-carboxylate
CID 129418529
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
cis-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
2-(3-methylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446704
methyl (2S)-1-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]pyrrolidine-2-carboxylate
CID 163414036
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
methyl 1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-phenylcyclopropane-1-carboxylate
CID 70985003

Frequently Asked Questions

What is the IUPAC name of trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
The IUPAC name of trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate (CID 10946226) is trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate.
What is the SMILES notation for trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
The canonical SMILES for trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate is COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
The InChIKey is AWAKPKGIPXODOP-WBMJQRKESA-N. The full InChI is InChI=1S/C16H21NO4/c1-15(2,3)21-14(19)17-16(13(18)20-4)10-12(16)11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,19)/t12-,16+/m1/s1.
What are the key properties of trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate?
trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate has a molecular weight of 291.35 g/mol, XLogP of 2.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate is sourced from PubChem (CID 10946226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).