N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide

C12H22N2OS — CID 107025889

IUPACN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H22N2OS/c1-8(2)11(16)12(15)13-9-5-7-14-6-3-4-10(9)14/h8-11,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyDNKNGDWOJKOAEE-UHFFFAOYSA-N
MW242.39 g/mol
LogP1.29
Rot. Bonds3

About N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide

N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide (PubChem CID 107025889) has the molecular formula C12H22N2OS and a molecular weight of 242.39 g/mol. Its IUPAC name is N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide.

Molecular Properties

Compound NameN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide
PubChem CID107025889
Molecular FormulaC12H22N2OS
Molecular Weight242.39 g/mol
Exact Mass242.15
IUPAC NameN-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide
SMILESCC(C)C(S)C(=O)NC1CCN2CCCC12
InChIInChI=1S/C12H22N2OS/c1-8(2)11(16)12(15)13-9-5-7-14-6-3-4-10(9)14/h8-11,16H,3-7H2,1-2H3,(H,13,15)
InChIKeyDNKNGDWOJKOAEE-UHFFFAOYSA-N
XLogP1.29
TPSA32.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.39
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)propanamide
CID 43695810
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-2-bromopropanamide
CID 107903723
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)-3-methylbutanamide;dihydrochloride
CID 119857973
2-amino-N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)propanamide;dihydrochloride
CID 119857996
2-bromo-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)butanamide
CID 62855383
(2S,3S)-2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methylpentanamide
CID 61155991
(2R)-2-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-ylcarbamoylamino)propanoic acid
CID 78972537
N-[(2S)-1-[[(1S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 97000585
N-[(2S)-1-[[(1R,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl]amino]-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 97000583
2-amino-N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)butanediamide
CID 54928214
N-(1,2,3,5,6,7,8,8a-octahydroindolizin-1-yl)acetamide
CID 60770068
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)pyrrolidine-1-carboxamide
CID 115584130

Frequently Asked Questions

What is the IUPAC name of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide?
The IUPAC name of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide (CID 107025889) is N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide.
What is the SMILES notation for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide?
The canonical SMILES for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide is CC(C)C(S)C(=O)NC1CCN2CCCC12.
What is the InChIKey of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide?
The InChIKey is DNKNGDWOJKOAEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2OS/c1-8(2)11(16)12(15)13-9-5-7-14-6-3-4-10(9)14/h8-11,16H,3-7H2,1-2H3,(H,13,15).
What are the key properties of N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide?
N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide has a molecular weight of 242.39 g/mol, XLogP of 1.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl)-3-methyl-2-sulfanylbutanamide is sourced from PubChem (CID 107025889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).