cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid

C16H23NO3S — CID 120677312

IUPACcis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCCCc1cccs1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-3-1-2-5-14-6-4-10-21-14/h4,6,10,12-13H,1-3,5,7-9,11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyQSZJRLUNCLHAKP-OLZOCXBDSA-N
MW309.43 g/mol
LogP3.22
Rot. Bonds8

About cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid (PubChem CID 120677312) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
PubChem CID120677312
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC Namecis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
SMILESO=C(CCCCCc1cccs1)N[C@H]1CC[C@@H](C(=O)O)C1
InChIInChI=1S/C16H23NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-3-1-2-5-14-6-4-10-21-14/h4,6,10,12-13H,1-3,5,7-9,11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1
InChIKeyQSZJRLUNCLHAKP-OLZOCXBDSA-N
XLogP3.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.22
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

3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid
CID 63042020
N-[2-(cyclopropylamino)-2-oxoethyl]-4-thiophen-2-ylbutanamide
CID 18163646
N-(oxan-4-yl)-4-thiophen-2-ylbutanamide
CID 70313728
N-(4-methylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 78791745
4-(4-thiophen-2-ylbutanoylamino)oxolane-3-carboxylic acid
CID 66221199
cis-(1S,3R)-3-[[2-(thiophene-2-carbonylamino)acetyl]amino]cyclopentane-1-carboxylic acid
CID 120676600
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]-5-thiophen-2-ylpentanamide
CID 141223800
5-thiophen-2-ylpentanehydrazide
CID 70194284
cis-(1R,3S)-3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 106320393
3-(hexanoylamino)cyclopentane-1-carboxylic acid
CID 66030150
N-(4-pyrazol-1-ylcyclohexyl)-4-thiophen-2-ylbutanamide
CID 175644633
1-(4-methylcyclohexyl)-4-thiophen-2-ylbutan-1-one
CID 105104895

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid (CID 120677312) is cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid is O=C(CCCCCc1cccs1)N[C@H]1CC[C@@H](C(=O)O)C1.
What is the InChIKey of cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid?
The InChIKey is QSZJRLUNCLHAKP-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H23NO3S/c18-15(17-13-9-8-12(11-13)16(19)20)7-3-1-2-5-14-6-4-10-21-14/h4,6,10,12-13H,1-3,5,7-9,11H2,(H,17,18)(H,19,20)/t12-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid has a molecular weight of 309.43 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).