2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride

C17H27ClN2O3S — CID 154899298

IUPAC2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCCC[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cccs1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-2-5-13-10-19(12-17(21)22)11-15(13)18-16(20)8-3-6-14-7-4-9-23-14;/h4,7,9,13,15H,2-3,5-6,8,10-12H2,1H3,(H,18,20)(H,21,22);1H/t13-,15-;/m0./s1
InChIKeyIHGPORWOELBFMT-SLHAJLBXSA-N
MW374.93 g/mol
LogP2.79
Rot. Bonds9

About 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride

2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride (PubChem CID 154899298) has the molecular formula C17H27ClN2O3S and a molecular weight of 374.93 g/mol. Its IUPAC name is 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride.

Molecular Properties

Compound Name2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride
PubChem CID154899298
Molecular FormulaC17H27ClN2O3S
Molecular Weight374.93 g/mol
Exact Mass374.14
IUPAC Name2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride
SMILESCCC[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cccs1.Cl
InChIInChI=1S/C17H26N2O3S.ClH/c1-2-5-13-10-19(12-17(21)22)11-15(13)18-16(20)8-3-6-14-7-4-9-23-14;/h4,7,9,13,15H,2-3,5-6,8,10-12H2,1H3,(H,18,20)(H,21,22);1H/t13-,15-;/m0./s1
InChIKeyIHGPORWOELBFMT-SLHAJLBXSA-N
XLogP2.79
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.93
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride with MolForge

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Related Compounds

4-(4-thiophen-2-ylbutanoylamino)oxolane-3-carboxylic acid
CID 66221199
N-[2-(hydroxymethyl)cyclopentyl]-4-thiophen-2-ylbutanamide
CID 103751345
N-[2-(chloromethyl)cyclohexyl]-4-thiophen-2-ylbutanamide
CID 106366998
3-(4-thiophen-2-ylbutanoylamino)cyclohexane-1-carboxylic acid
CID 63042020
N-[(3S,4S)-4-(dimethylsulfamoylmethyl)oxolan-3-yl]-4-thiophen-2-ylbutanamide
CID 135112135
N-(oxan-4-yl)-4-thiophen-2-ylbutanamide
CID 70313728
2-[(3R,4S)-3-(4-thiophen-2-ylbutanoylamino)oxan-4-yl]oxyacetic acid
CID 91794268
N-hexyl-4-thiophen-2-ylbutanamide
CID 134055852
cis-(1R,3S)-3-(6-thiophen-2-ylhexanoylamino)cyclopentane-1-carboxylic acid
CID 120677312
2-methyl-2-(4-thiophen-2-ylbutanoylamino)propanoic acid
CID 61261493
N-[2-(cyclopropylamino)-2-oxoethyl]-4-thiophen-2-ylbutanamide
CID 18163646
N-(4-methylcyclohexyl)-3-thiophen-2-ylpropanamide
CID 78791745

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride?
The IUPAC name of 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride (CID 154899298) is 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride.
What is the SMILES notation for 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride?
The canonical SMILES for 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride is CCC[C@H]1CN(CC(=O)O)C[C@@H]1NC(=O)CCCc1cccs1.Cl.
What is the InChIKey of 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride?
The InChIKey is IHGPORWOELBFMT-SLHAJLBXSA-N. The full InChI is InChI=1S/C17H26N2O3S.ClH/c1-2-5-13-10-19(12-17(21)22)11-15(13)18-16(20)8-3-6-14-7-4-9-23-14;/h4,7,9,13,15H,2-3,5-6,8,10-12H2,1H3,(H,18,20)(H,21,22);1H/t13-,15-;/m0./s1.
What are the key properties of 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride?
2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride has a molecular weight of 374.93 g/mol, XLogP of 2.79, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R)-3-propyl-4-(4-thiophen-2-ylbutanoylamino)pyrrolidin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 154899298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).