2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

C18H23NO5 — CID 5287145

IUPAC2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCOC(=O)[C@@]1(C)CCC(C(=O)Nc2ccccc2C(=O)O)C1(C)C
InChIInChI=1S/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(23)24-4)14(20)19-13-8-6-5-7-11(13)15(21)22/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12?,18-/m1/s1
InChIKeyWXPJXQQFUOLUBZ-VMHBGOFLSA-N
MW333.38 g/mol
LogP2.94
Rot. Bonds4

About 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid

2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (PubChem CID 5287145) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
PubChem CID5287145
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
SMILESCOC(=O)[C@@]1(C)CCC(C(=O)Nc2ccccc2C(=O)O)C1(C)C
InChIInChI=1S/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(23)24-4)14(20)19-13-8-6-5-7-11(13)15(21)22/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12?,18-/m1/s1
InChIKeyWXPJXQQFUOLUBZ-VMHBGOFLSA-N
XLogP2.94
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(3-carboxy-2,2,3-trimethylcyclopentanecarbonyl)amino]benzoic acid
CID 5070067
2-[[(3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 18552509
trans-(1S,3R)-3-[(2-hydroxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 764296
trans-(1R,3S)-3-[(2-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylate
CID 6936048
cis-(1R,3R)-1,2,2-trimethyl-1-N,3-N-diphenylcyclopentane-1,3-dicarboxamide
CID 28765338
cis-dimethyl (1S,3S)-1,2,2-trimethylcyclopentane-1,3-dicarboxylate
CID 6542164
3-[[2-[(3-hydroxyphenyl)methylideneamino]phenyl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 17129632
trans-(1R,3S)-3-[[(2-chlorobenzoyl)amino]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 7037597
trans-(1S,3R)-3-[(4-methoxyphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 774564
2-(cycloheptanecarbonylamino)benzoic acid
CID 55091870
4-[[(1S,3S)-3-carboxy-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid
CID 679658
trans-(1R,3S)-3-[(2,6-dimethylphenyl)carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 3051753

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The IUPAC name of 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid (CID 5287145) is 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid.
What is the SMILES notation for 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The canonical SMILES for 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is COC(=O)[C@@]1(C)CCC(C(=O)Nc2ccccc2C(=O)O)C1(C)C.
What is the InChIKey of 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
The InChIKey is WXPJXQQFUOLUBZ-VMHBGOFLSA-N. The full InChI is InChI=1S/C18H23NO5/c1-17(2)12(9-10-18(17,3)16(23)24-4)14(20)19-13-8-6-5-7-11(13)15(21)22/h5-8,12H,9-10H2,1-4H3,(H,19,20)(H,21,22)/t12?,18-/m1/s1.
What are the key properties of 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid?
2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.94, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-3-methoxycarbonyl-2,2,3-trimethylcyclopentanecarbonyl]amino]benzoic acid is sourced from PubChem (CID 5287145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).