3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid

C15H17NO6 — CID 95390850

IUPAC3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C15H17NO6/c1-15(2)10(11(15)14(20)21)12(17)16-8-6-7(13(18)19)4-5-9(8)22-3/h4-6,10-11H,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyYIWQSSJMMPKSQF-MNOVXSKESA-N
MW307.30 g/mol
LogP1.69
Rot. Bonds5

About 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid

3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid (PubChem CID 95390850) has the molecular formula C15H17NO6 and a molecular weight of 307.30 g/mol. Its IUPAC name is 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
PubChem CID95390850
Molecular FormulaC15H17NO6
Molecular Weight307.30 g/mol
Exact Mass307.11
IUPAC Name3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C
InChIInChI=1S/C15H17NO6/c1-15(2)10(11(15)14(20)21)12(17)16-8-6-7(13(18)19)4-5-9(8)22-3/h4-6,10-11H,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11+/m1/s1
InChIKeyYIWQSSJMMPKSQF-MNOVXSKESA-N
XLogP1.69
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.30
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid with MolForge

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Related Compounds

3-[(2-methoxy-5-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 56762402
3-[(2-methoxy-5-methylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 64836891
cis-(1S,3R)-3-[[5-(cyclopentylcarbamoyl)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391926
trans-(1R,3R)-3-[[5-(cyclopropanecarbonylamino)-2-methoxyphenyl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95391526
cis-(1S,3R)-3-[(4,5-dimethoxy-2-methoxycarbonylphenyl)carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 52905674
3-[[1-(aminomethyl)cyclopropanecarbonyl]amino]-4-methoxybenzoic acid
CID 115453354
4-methoxy-3-(2-methylpropanoylamino)benzoic acid
CID 63742748
4-methoxy-3-[[4-(methylamino)oxolane-3-carbonyl]amino]benzoic acid
CID 66266071
4-methoxy-3-(prop-2-enoylamino)benzoic acid
CID 63742238
3-[(1-aminocyclohexanecarbonyl)amino]-4-methoxybenzoic acid
CID 63744800
3-(but-2-enoylamino)-4-methoxybenzoic acid
CID 77004878
N-[5-(hydrazinecarbonyl)-2-methoxyphenyl]-2,2-dimethylpropanamide
CID 15509074

Frequently Asked Questions

What is the IUPAC name of 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The IUPAC name of 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid (CID 95390850) is 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The canonical SMILES for 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1NC(=O)[C@H]1[C@@H](C(=O)O)C1(C)C.
What is the InChIKey of 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
The InChIKey is YIWQSSJMMPKSQF-MNOVXSKESA-N. The full InChI is InChI=1S/C15H17NO6/c1-15(2)10(11(15)14(20)21)12(17)16-8-6-7(13(18)19)4-5-9(8)22-3/h4-6,10-11H,1-3H3,(H,16,17)(H,18,19)(H,20,21)/t10-,11+/m1/s1.
What are the key properties of 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid?
3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid has a molecular weight of 307.30 g/mol, XLogP of 1.69, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1S,3R)-3-carboxy-2,2-dimethylcyclopropanecarbonyl]amino]-4-methoxybenzoic acid is sourced from PubChem (CID 95390850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).