2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol

C19H30N2OS — CID 110022007

IUPAC2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C19H30N2OS/c1-23-10-9-17(14-22)20-19-8-7-16-12-21(13-18(16)19)11-15-5-3-2-4-6-15/h2-6,16-20,22H,7-14H2,1H3
InChIKeyRQYREURZQXHULZ-UHFFFAOYSA-N
MW334.53 g/mol
LogP2.60
Rot. Bonds8

About 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol

2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol (PubChem CID 110022007) has the molecular formula C19H30N2OS and a molecular weight of 334.53 g/mol. Its IUPAC name is 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol.

Molecular Properties

Compound Name2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol
PubChem CID110022007
Molecular FormulaC19H30N2OS
Molecular Weight334.53 g/mol
Exact Mass334.21
IUPAC Name2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol
SMILESCSCCC(CO)NC1CCC2CN(Cc3ccccc3)CC21
InChIInChI=1S/C19H30N2OS/c1-23-10-9-17(14-22)20-19-8-7-16-12-21(13-18(16)19)11-15-5-3-2-4-6-15/h2-6,16-20,22H,7-14H2,1H3
InChIKeyRQYREURZQXHULZ-UHFFFAOYSA-N
XLogP2.60
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.53
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol with MolForge

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Related Compounds

2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)thiourea
CID 130624142
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
tert-butyl N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate;tert-butyl N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]carbamate
CID 78358060
(2S)-N-[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-2-amino-3,3-dimethylbutanamide
CID 66590025
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110021873
(3aS,4R,6aS)-2-benzyl-N-(4-propan-2-yloxycyclohexyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 100909093
(2S,3S)-N-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-3-methyl-2-(methylamino)pentanamide
CID 46213873
3-[(3aS,4R,6aR)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]-1-cyclopropyl-1-(2-hydroxyethyl)urea
CID 100909477
(1-benzyl-4-cyclopropylpyrrolidin-3-yl)carbamic acid
CID 90406485

Frequently Asked Questions

What is the IUPAC name of 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The IUPAC name of 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol (CID 110022007) is 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol.
What is the SMILES notation for 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The canonical SMILES for 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol is CSCCC(CO)NC1CCC2CN(Cc3ccccc3)CC21.
What is the InChIKey of 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol?
The InChIKey is RQYREURZQXHULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2OS/c1-23-10-9-17(14-22)20-19-8-7-16-12-21(13-18(16)19)11-15-5-3-2-4-6-15/h2-6,16-20,22H,7-14H2,1H3.
What are the key properties of 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol?
2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol has a molecular weight of 334.53 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-4-methylsulfanylbutan-1-ol is sourced from PubChem (CID 110022007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).