cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

C15H18ClNO5 — CID 125131649

IUPACcis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1c(Cl)cc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C15H18ClNO5/c1-3-22-13-11(16)4-8(5-12(13)21-2)7-17-14(18)9-6-10(9)15(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyKFVJSTMSQHZVFH-ZJUUUORDSA-N
MW327.76 g/mol
LogP2.08
Rot. Bonds7

About cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid

cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (PubChem CID 125131649) has the molecular formula C15H18ClNO5 and a molecular weight of 327.76 g/mol. Its IUPAC name is cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
PubChem CID125131649
Molecular FormulaC15H18ClNO5
Molecular Weight327.76 g/mol
Exact Mass327.09
IUPAC Namecis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
SMILESCCOc1c(Cl)cc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC
InChIInChI=1S/C15H18ClNO5/c1-3-22-13-11(16)4-8(5-12(13)21-2)7-17-14(18)9-6-10(9)15(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1
InChIKeyKFVJSTMSQHZVFH-ZJUUUORDSA-N
XLogP2.08
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.76
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]urea
CID 166185875
(2R,3S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 120925384
(3R,4S)-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidine-3-carboxamide
CID 120925388
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide
CID 119293697
3-amino-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]propanamide;hydrochloride
CID 119293696
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-cyclopentyl-5-oxopyrrolidine-3-carboxamide
CID 47063320
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119731406
(2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylamino]-4-methylpentanoic acid
CID 99124104
5-chloro-N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2-iodobenzamide
CID 55892518
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-oxidopyridin-1-ium-4-carboxamide
CID 60533347
N-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-2,5-dimethoxybenzamide
CID 55892382
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(cyclopropylmethyl)-2-methylguanidine
CID 111867290

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid (CID 125131649) is cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is CCOc1c(Cl)cc(CNC(=O)[C@@H]2C[C@@H]2C(=O)O)cc1OC.
What is the InChIKey of cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
The InChIKey is KFVJSTMSQHZVFH-ZJUUUORDSA-N. The full InChI is InChI=1S/C15H18ClNO5/c1-3-22-13-11(16)4-8(5-12(13)21-2)7-17-14(18)9-6-10(9)15(19)20/h4-5,9-10H,3,6-7H2,1-2H3,(H,17,18)(H,19,20)/t9-,10+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid?
cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid has a molecular weight of 327.76 g/mol, XLogP of 2.08, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[(3-chloro-4-ethoxy-5-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 125131649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).