cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

C16H21NO5 — CID 95389102

IUPACcis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1OC
InChIInChI=1S/C16H21NO5/c1-16(2)11(12(16)15(19)20)14(18)17-8-9-6-5-7-10(21-3)13(9)22-4/h5-7,11-12H,8H2,1-4H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyCWNZWRKGAGVUNU-NWDGAFQWSA-N
MW307.35 g/mol
LogP1.68
Rot. Bonds6

About cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid

cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (PubChem CID 95389102) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
PubChem CID95389102
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namecis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1OC
InChIInChI=1S/C16H21NO5/c1-16(2)11(12(16)15(19)20)14(18)17-8-9-6-5-7-10(21-3)13(9)22-4/h5-7,11-12H,8H2,1-4H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1
InChIKeyCWNZWRKGAGVUNU-NWDGAFQWSA-N
XLogP1.68
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

cis-(1S,3R)-3-[(5-fluoro-2-methoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 122066120
3-[(2-hydroxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 114331312
3-[[2-(methoxymethyl)phenyl]methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64837104
N-[(2,3-dimethoxyphenyl)methyl]-2-methoxyacetamide
CID 47161214
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 119281351
(1S,3S,4S)-4-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-hydroxycyclohexane-1-carboxamide
CID 155508750
1-amino-N-[(2,3-dimethoxyphenyl)methyl]cyclohexane-1-carboxamide
CID 119281357
3-amino-N-[(2,3-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane-2-carboxamide;hydrochloride
CID 119708873
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)acetamide
CID 46590423
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
(2S)-2-amino-N-[(2,3-dimethoxyphenyl)methyl]-3-methoxypropanamide
CID 83337824
N-[(2,3-dimethoxyphenyl)methyl]naphthalene-1-carboxamide
CID 46590604

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid (CID 95389102) is cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is COc1cccc(CNC(=O)[C@@H]2[C@H](C(=O)O)C2(C)C)c1OC.
What is the InChIKey of cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
The InChIKey is CWNZWRKGAGVUNU-NWDGAFQWSA-N. The full InChI is InChI=1S/C16H21NO5/c1-16(2)11(12(16)15(19)20)14(18)17-8-9-6-5-7-10(21-3)13(9)22-4/h5-7,11-12H,8H2,1-4H3,(H,17,18)(H,19,20)/t11-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid?
cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid has a molecular weight of 307.35 g/mol, XLogP of 1.68, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2,3-dimethoxyphenyl)methylcarbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid is sourced from PubChem (CID 95389102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).