trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid

C14H16ClNO4 — CID 125119144

IUPACtrans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](CNC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4/c1-20-12(8-2-4-9(15)5-3-8)7-16-13(17)10-6-11(10)14(18)19/h2-5,10-12H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12+/m0/s1
InChIKeyQHDRPTGUTQXKJP-SDDRHHMPSA-N
MW297.74 g/mol
LogP1.86
Rot. Bonds6

About trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125119144) has the molecular formula C14H16ClNO4 and a molecular weight of 297.74 g/mol. Its IUPAC name is trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125119144
Molecular FormulaC14H16ClNO4
Molecular Weight297.74 g/mol
Exact Mass297.08
IUPAC Nametrans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid
SMILESCO[C@H](CNC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C14H16ClNO4/c1-20-12(8-2-4-9(15)5-3-8)7-16-13(17)10-6-11(10)14(18)19/h2-5,10-12H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12+/m0/s1
InChIKeyQHDRPTGUTQXKJP-SDDRHHMPSA-N
XLogP1.86
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid with MolForge

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Related Compounds

3-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclopentane-1-carboxamide
CID 119803119
trans-(1R,2R)-N-[2-(3-chlorophenyl)-2-methoxyethyl]-2-phenylcyclopropane-1-carboxamide
CID 172583738
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
N-[2-(4-chlorophenyl)-2-hydroxyethyl]-2-methylcyclopropane-1-carboxamide
CID 110885456
5-[[2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]-1-methylpyrrole-2-carboxylic acid
CID 166275116
1-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-[(1R,2R)-2-hydroxycyclopentyl]urea
CID 124865728
2-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]-3-methoxypropanamide
CID 120990898
1-amino-N-[2-(4-chlorophenyl)-2-methoxyethyl]cyclohexane-1-carboxamide;hydrochloride
CID 119334765
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131515
1-[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]-3-[[(1S,2S)-2-hydroxycyclopentyl]methyl]urea
CID 95967673
trans-(1R,2R)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131962
trans-(1S,2S)-2-[[(2R)-2-phenoxypropyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 125131961

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid (CID 125119144) is trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid is CO[C@H](CNC(=O)[C@H]1C[C@@H]1C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is QHDRPTGUTQXKJP-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H16ClNO4/c1-20-12(8-2-4-9(15)5-3-8)7-16-13(17)10-6-11(10)14(18)19/h2-5,10-12H,6-7H2,1H3,(H,16,17)(H,18,19)/t10-,11-,12+/m0/s1.
What are the key properties of trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 297.74 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[[(2S)-2-(4-chlorophenyl)-2-methoxyethyl]carbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125119144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).