trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C13H14ClNO4 — CID 125131515

IUPACtrans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-11-3-2-8(14)4-7(11)6-15-12(16)9-5-10(9)13(17)18/h2-4,9-10H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyGFJKKWAZHCHGNW-UWVGGRQHSA-N
MW283.71 g/mol
LogP1.69
Rot. Bonds5

About trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131515) has the molecular formula C13H14ClNO4 and a molecular weight of 283.71 g/mol. Its IUPAC name is trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131515
Molecular FormulaC13H14ClNO4
Molecular Weight283.71 g/mol
Exact Mass283.06
IUPAC Nametrans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCOc1ccc(Cl)cc1CNC(=O)[C@H]1C[C@@H]1C(=O)O
InChIInChI=1S/C13H14ClNO4/c1-19-11-3-2-8(14)4-7(11)6-15-12(16)9-5-10(9)13(17)18/h2-4,9-10H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1
InChIKeyGFJKKWAZHCHGNW-UWVGGRQHSA-N
XLogP1.69
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.71
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chloro-2-methoxyphenyl)methyl]-2-(2-chlorophenyl)cyclopropane-1-carboxamide
CID 112829742
1-N-(2,5-dichlorophenyl)-2-N-[(2-methoxyphenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109136510
3-[(5-chloro-2-methoxyphenyl)methylamino]cyclobutane-1-carboxylic acid
CID 166249845
N-[(5-chloro-2-methoxyphenyl)methyl]carbamoyl bromide
CID 115193549
2-[(4-chlorophenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 60791872
N-[(5-chloro-2-methoxyphenyl)methyl]pyrrolidine-2-carboxamide;hydrochloride
CID 119296053
3-chloro-N-[(5-chloro-2-methoxyphenyl)methyl]propanamide
CID 82110952
2-[(2,5-difluorophenyl)methylcarbamoyl]-4-methylcyclopentane-1-carboxylic acid
CID 114391019
cis-(1R,2S)-2-[2-(2-methoxyphenyl)ethylcarbamoyl]cyclopropane-1-carboxylic acid
CID 124674779
(2S,5R)-5-(aminomethyl)-N-[(5-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120788549
1-[(5-chloro-2-methoxyphenyl)methyl]-3-propan-2-ylurea
CID 47216838
N-[(5-chloro-2-methoxyphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119735604

Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131515) is trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is COc1ccc(Cl)cc1CNC(=O)[C@H]1C[C@@H]1C(=O)O.
What is the InChIKey of trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is GFJKKWAZHCHGNW-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H14ClNO4/c1-19-11-3-2-8(14)4-7(11)6-15-12(16)9-5-10(9)13(17)18/h2-4,9-10H,5-6H2,1H3,(H,15,16)(H,17,18)/t9-,10-/m0/s1.
What are the key properties of trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 283.71 g/mol, XLogP of 1.69, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-2-[(5-chloro-2-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).