cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid

C13H23NO4 — CID 120690511

IUPACcis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)OCCCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-9(2)18-7-3-4-12(15)14-11-6-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyWVAICMBVKJBVOK-WDEREUQCSA-N
MW257.33 g/mol
LogP1.56
Rot. Bonds7

About cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid

cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 120690511) has the molecular formula C13H23NO4 and a molecular weight of 257.33 g/mol. Its IUPAC name is cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid
PubChem CID120690511
Molecular FormulaC13H23NO4
Molecular Weight257.33 g/mol
Exact Mass257.16
IUPAC Namecis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid
SMILESCC(C)OCCCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1
InChIInChI=1S/C13H23NO4/c1-9(2)18-7-3-4-12(15)14-11-6-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1
InChIKeyWVAICMBVKJBVOK-WDEREUQCSA-N
XLogP1.56
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

cis-(1R,3S)-3-(3-propan-2-yloxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120678543
3-(4-methylpentanoylamino)cyclopentane-1-carboxylic acid
CID 66030515
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
cis-(1S,3R)-3-(3-ethoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 120675923
cis-(1R,3S)-3-(5-aminopentanoylamino)cyclopentane-1-carboxylic acid
CID 106322808
cis-(1R,3S)-3-(3-propoxypropanoylamino)cyclopentane-1-carboxylic acid
CID 106321388
4-(5-methylhexanoylamino)cyclohexane-1-carboxylic acid
CID 115277307
cis-(1S,3R)-3-(3-cyclohexylbutanoylamino)cyclopentane-1-carboxylic acid
CID 120676482
cis-(1R,3S)-3-(4-cyclohexylbutanoylamino)cyclopentane-1-carboxylic acid
CID 106320958
4-(5-aminohexanoylamino)cyclohexane-1-carboxylic acid
CID 82852110
cis-(1R,3S)-3-[(4-ethoxy-4-oxobutanoyl)amino]cyclopentane-1-carboxylic acid
CID 106320773

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid (CID 120690511) is cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid is CC(C)OCCCC(=O)N[C@@H]1CC[C@H](C(=O)O)C1.
What is the InChIKey of cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is WVAICMBVKJBVOK-WDEREUQCSA-N. The full InChI is InChI=1S/C13H23NO4/c1-9(2)18-7-3-4-12(15)14-11-6-5-10(8-11)13(16)17/h9-11H,3-8H2,1-2H3,(H,14,15)(H,16,17)/t10-,11+/m0/s1.
What are the key properties of cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 257.33 g/mol, XLogP of 1.56, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-(4-propan-2-yloxybutanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120690511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).