cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid

C14H25NO4 — CID 114093202

IUPACcis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)7-11(16)8-15-12(17)9-4-5-10(6-9)13(18)19/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1
InChIKeyABVBUCJTWDUTSU-JKIOLJMWSA-N
MW271.36 g/mol
LogP1.40
Rot. Bonds5

About cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid (PubChem CID 114093202) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid
PubChem CID114093202
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Namecis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid
SMILESCC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C14H25NO4/c1-14(2,3)7-11(16)8-15-12(17)9-4-5-10(6-9)13(18)19/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1
InChIKeyABVBUCJTWDUTSU-JKIOLJMWSA-N
XLogP1.40
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2-hydroxy-4,4-dimethylpentyl)-5-methyloxolane-3-carboxamide
CID 102677242
3-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 103551301
3-[(2-hydroxy-3-methoxy-3-oxopropyl)carbamoyl]cyclopentane-1-carboxylic acid
CID 107214937
(2R)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide
CID 103850233
2-cyclopropyl-N-(2-hydroxy-4,4-dimethylpentyl)propanamide
CID 103722198
3-(2-methylbutylcarbamoyl)cyclohexane-1-carboxylic acid
CID 63783173
N-(2-hydroxypropyl)cyclopropanecarboxamide
CID 43392750
N-(2-hydroxy-4,4-dimethylpentyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide;hydrochloride
CID 119328909
3-(but-2-ynylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103551165
3-(4-methylpentylcarbamoyl)cyclopentane-1-carboxylic acid
CID 103550480
2-[(cyclohexanecarbonylamino)methyl]-4,4-dimethylpentanoic acid
CID 107473827
(2S,5R)-5-(aminomethyl)-N-(2-hydroxy-4,4-dimethylpentyl)oxolane-2-carboxamide;hydrochloride
CID 120793983

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid (CID 114093202) is cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid is CC(C)(C)CC(O)CNC(=O)[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid?
The InChIKey is ABVBUCJTWDUTSU-JKIOLJMWSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)7-11(16)8-15-12(17)9-4-5-10(6-9)13(18)19/h9-11,16H,4-8H2,1-3H3,(H,15,17)(H,18,19)/t9-,10+,11?/m1/s1.
What are the key properties of cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid has a molecular weight of 271.36 g/mol, XLogP of 1.40, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[(2-hydroxy-4,4-dimethylpentyl)carbamoyl]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 114093202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).