trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid

C15H19NO4 — CID 7009512

IUPACtrans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,17,18)/t11-,15+/m1/s1
InChIKeyVMOVYASDUSWBOL-ABAIWWIYSA-N
MW277.32 g/mol
LogP2.52
Rot. Bonds3

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

trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid (PubChem CID 7009512) has the molecular formula C15H19NO4 and a molecular weight of 277.32 g/mol. Its IUPAC name is trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
PubChem CID7009512
Molecular FormulaC15H19NO4
Molecular Weight277.32 g/mol
Exact Mass277.13
IUPAC Nametrans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1
InChIInChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,17,18)/t11-,15+/m1/s1
InChIKeyVMOVYASDUSWBOL-ABAIWWIYSA-N
XLogP2.52
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid
CID 7009514
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-(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
2-(4-methoxyphenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 165446641
cis-(1S,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclohexane-1-carboxylic acid
CID 101367353
2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 163698686
trans-(1R,2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(4-prop-2-enoxyphenyl)cyclopropane-1-carboxylic acid
CID 142316980
cis-(1S,2S)-2-(1H-indol-3-yl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 129368450
tert-butyl N-[(1R,2R)-1-ethyl-2-phenylcyclopropyl]carbamate
CID 118483818
cis-(1S,2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopropane-1-carboxylic acid
CID 57348144

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid (CID 7009512) is trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)N[C@@]1(C(=O)O)C[C@@H]1c1ccccc1.
What is the InChIKey of trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid?
The InChIKey is VMOVYASDUSWBOL-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H19NO4/c1-14(2,3)20-13(19)16-15(12(17)18)9-11(15)10-7-5-4-6-8-10/h4-8,11H,9H2,1-3H3,(H,16,19)(H,17,18)/t11-,15+/m1/s1.
What are the key properties of trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid?
trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid has a molecular weight of 277.32 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 7009512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).