cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

C16H20BrNO4 — CID 93047912

IUPACcis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-15(2,3)22-14(20)18-16(13(19)21-4)9-12(16)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,20)/t12-,16-/m0/s1
InChIKeyMRDXOGJHLQKSFP-LRDDRELGSA-N
MW370.24 g/mol
LogP3.37
Rot. Bonds3

About cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate

cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (PubChem CID 93047912) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namecis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
PubChem CID93047912
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Namecis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
SMILESCOC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H20BrNO4/c1-15(2,3)22-14(20)18-16(13(19)21-4)9-12(16)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,20)/t12-,16-/m0/s1
InChIKeyMRDXOGJHLQKSFP-LRDDRELGSA-N
XLogP3.37
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

trans-methyl (1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylate
CID 10946226
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
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-(1R,2R)-2-(4-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 99989979
[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropanecarbonyl]oxidanium
CID 145300620
methyl (2R)-2-(4-cyano-2,6-dimethylphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 147520951
tert-butyl N-[1-(4-bromophenyl)-3-fluorocyclobutyl]carbamate
CID 58229889
methyl 2-(1H-imidazol-5-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 119054918
trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
CID 142316980
methyl (1S)-2-ethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate
CID 59963702

Frequently Asked Questions

What is the IUPAC name of cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The IUPAC name of cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate (CID 93047912) is cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate.
What is the SMILES notation for cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The canonical SMILES for cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is COC(=O)[C@]1(NC(=O)OC(C)(C)C)C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
The InChIKey is MRDXOGJHLQKSFP-LRDDRELGSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-15(2,3)22-14(20)18-16(13(19)21-4)9-12(16)10-5-7-11(17)8-6-10/h5-8,12H,9H2,1-4H3,(H,18,20)/t12-,16-/m0/s1.
What are the key properties of cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate?
cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate has a molecular weight of 370.24 g/mol, XLogP of 3.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-methyl (1S,2S)-2-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylate is sourced from PubChem (CID 93047912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).