(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid

C17H29NO3 — CID 23563596

IUPAC(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)C[C@H]1[C@H](CC(CC)CC)NC(C)=O
InChIInChI=1S/C17H29NO3/c1-5-12(6-2)8-16(18-11(4)19)15-10-14(17(20)21)9-13(15)7-3/h7,12-16H,3,5-6,8-10H2,1-2,4H3,(H,18,19)(H,20,21)/t13-,14+,15-,16+/m1/s1
InChIKeyVDRHBDJAJYYLRE-QXSJWSMHSA-N
MW295.42 g/mol
LogP3.23
Rot. Bonds8

About (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid

(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid (PubChem CID 23563596) has the molecular formula C17H29NO3 and a molecular weight of 295.42 g/mol. Its IUPAC name is (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid
PubChem CID23563596
Molecular FormulaC17H29NO3
Molecular Weight295.42 g/mol
Exact Mass295.21
IUPAC Name(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid
SMILESC=C[C@@H]1C[C@H](C(=O)O)C[C@H]1[C@H](CC(CC)CC)NC(C)=O
InChIInChI=1S/C17H29NO3/c1-5-12(6-2)8-16(18-11(4)19)15-10-14(17(20)21)9-13(15)7-3/h7,12-16H,3,5-6,8-10H2,1-2,4H3,(H,18,19)(H,20,21)/t13-,14+,15-,16+/m1/s1
InChIKeyVDRHBDJAJYYLRE-QXSJWSMHSA-N
XLogP3.23
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(1-Acetamidoethyl)-4-amino-2-pent-1-enylcyclopentane-1-carboxylic acid
CID 69923626
3-(1-Acetamidoethyl)-4-amino-2-pent-1-enylcyclopentane-1-carboxylic acid
CID 70027527
1-[(3R)-4-acetamido-3-ethylpentyl]-3-ethenylcyclopentane-1-carboxylic acid
CID 70028351
trans-(1S,3S)-1-(4-acetamido-3-ethylpentyl)-3-ethenylcyclopentane-1-carboxylic acid
CID 70028434
Methyl 3-(1-acetamidoethyl)-4-amino-2-pent-1-enylcyclopentane-1-carboxylate
CID 70029418
N-[1-[2-ethenyl-4-(hydroxymethyl)cyclopentyl]-3-ethylpentyl]acetamide
CID 70029573
2-[2-(Prop-2-enoylamino)propyl]bicyclo[3.1.0]hexane-3-carboxylic acid
CID 89206514
N-[(1S)-1-[(1R,2S,4S)-2-ethenyl-4-(hydroxymethyl)cyclopentyl]-3-ethylpentyl]acetamide
CID 91244271
N-[(1S)-1-[(1S,2R,4S)-2-ethenyl-4-(hydroxymethyl)cyclopentyl]-3-ethylpentyl]acetamide
CID 91297261
(1S,3R,4R)-3-(1-acetamido-2-ethylbutyl)-4-(3-amino-3-iminoprop-1-en-2-yl)cyclopentane-1-carboxylic acid
CID 117906031
(1S,2S,3S)-3-[(1R)-1-acetamido-2-ethylbutyl]-2-methylcyclopentane-1-carboxylic acid
CID 148055598
(1S,3R,4R)-3-[(1R)-1-acetamido-2-ethylbutyl]-3,4-dimethylcyclopentane-1-carboxylic acid
CID 153543961

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid?
The IUPAC name of (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid (CID 23563596) is (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid.
What is the SMILES notation for (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid?
The canonical SMILES for (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid is C=C[C@@H]1C[C@H](C(=O)O)C[C@H]1[C@H](CC(CC)CC)NC(C)=O.
What is the InChIKey of (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid?
The InChIKey is VDRHBDJAJYYLRE-QXSJWSMHSA-N. The full InChI is InChI=1S/C17H29NO3/c1-5-12(6-2)8-16(18-11(4)19)15-10-14(17(20)21)9-13(15)7-3/h7,12-16H,3,5-6,8-10H2,1-2,4H3,(H,18,19)(H,20,21)/t13-,14+,15-,16+/m1/s1.
What are the key properties of (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid?
(1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid has a molecular weight of 295.42 g/mol, XLogP of 3.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3R,4S)-3-[(1S)-1-acetamido-3-ethylpentyl]-4-ethenylcyclopentane-1-carboxylic acid is sourced from PubChem (CID 23563596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).