(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide

C18H27N3OS — CID 98203059

IUPAC(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)N1CC[C@H](N2CC=CC2)C1)c1cccs1
InChIInChI=1S/C18H27N3OS/c1-14(2)12-16(17-6-5-11-23-17)19-18(22)21-10-7-15(13-21)20-8-3-4-9-20/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyBKPCUWBQVIWVRQ-JKSUJKDBSA-N
MW333.50 g/mol
LogP3.49
Rot. Bonds5

About (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide

(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide (PubChem CID 98203059) has the molecular formula C18H27N3OS and a molecular weight of 333.50 g/mol. Its IUPAC name is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide
PubChem CID98203059
Molecular FormulaC18H27N3OS
Molecular Weight333.50 g/mol
Exact Mass333.19
IUPAC Name(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide
SMILESCC(C)C[C@@H](NC(=O)N1CC[C@H](N2CC=CC2)C1)c1cccs1
InChIInChI=1S/C18H27N3OS/c1-14(2)12-16(17-6-5-11-23-17)19-18(22)21-10-7-15(13-21)20-8-3-4-9-20/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,19,22)/t15-,16+/m0/s1
InChIKeyBKPCUWBQVIWVRQ-JKSUJKDBSA-N
XLogP3.49
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.50
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1-hydroxyethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 111438385
4-(hydroxymethyl)-N-(3-methyl-1-thiophen-2-ylbutyl)piperidine-1-carboxamide
CID 110901055
3-acetamido-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]azetidine-1-carboxamide
CID 100666900
3-piperidin-1-yl-N-[(1S)-1-thiophen-2-ylpropyl]azetidine-1-carboxamide
CID 126425885
3-methyl-N-(1-thiophen-2-ylpropyl)piperidine-1-carboxamide
CID 60547129
(3R)-3-(2,5-dihydropyrrol-1-yl)-N-[(3S)-3-phenylbutyl]pyrrolidine-1-carboxamide
CID 98203455
1-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-3-(3-methyl-1-thiophen-2-ylbutyl)urea
CID 86820342
(3R,4R)-3-methoxy-4-methyl-N-[(1S)-1-thiophen-2-ylpropyl]piperidine-1-carboxamide
CID 129431123
4-(oxan-4-yl)-N-[(1R)-1-thiophen-2-ylpropyl]piperazine-1-carboxamide
CID 124608917
(3S)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]-1-(2-phenylacetyl)piperidine-3-carboxamide
CID 51966873
2-(2,5-dioxoimidazolidin-1-yl)-N-(3-methyl-1-thiophen-2-ylbutyl)acetamide
CID 86834346
4-methyl-N-(1-thiophen-2-ylethyl)piperidine-1-carboxamide
CID 115583183

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide (CID 98203059) is (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide is CC(C)C[C@@H](NC(=O)N1CC[C@H](N2CC=CC2)C1)c1cccs1.
What is the InChIKey of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide?
The InChIKey is BKPCUWBQVIWVRQ-JKSUJKDBSA-N. The full InChI is InChI=1S/C18H27N3OS/c1-14(2)12-16(17-6-5-11-23-17)19-18(22)21-10-7-15(13-21)20-8-3-4-9-20/h3-6,11,14-16H,7-10,12-13H2,1-2H3,(H,19,22)/t15-,16+/m0/s1.
What are the key properties of (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide?
(3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide has a molecular weight of 333.50 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2,5-dihydropyrrol-1-yl)-N-[(1R)-3-methyl-1-thiophen-2-ylbutyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 98203059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).