trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine

C17H27NO2S — CID 124829976

IUPACtrans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine
SMILESC[C@H](CCS(C)(=O)=O)N[C@@H]1CC[C@](C)(c2ccccc2)C1
InChIInChI=1S/C17H27NO2S/c1-14(10-12-21(3,19)20)18-16-9-11-17(2,13-16)15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyGJNDZBWNNHVIPE-OIISXLGYSA-N
MW309.47 g/mol
LogP2.91
Rot. Bonds6

About trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine

trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine (PubChem CID 124829976) has the molecular formula C17H27NO2S and a molecular weight of 309.47 g/mol. Its IUPAC name is trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine.

Molecular Properties

Compound Nametrans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine
PubChem CID124829976
Molecular FormulaC17H27NO2S
Molecular Weight309.47 g/mol
Exact Mass309.18
IUPAC Nametrans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine
SMILESC[C@H](CCS(C)(=O)=O)N[C@@H]1CC[C@](C)(c2ccccc2)C1
InChIInChI=1S/C17H27NO2S/c1-14(10-12-21(3,19)20)18-16-9-11-17(2,13-16)15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16-,17+/m1/s1
InChIKeyGJNDZBWNNHVIPE-OIISXLGYSA-N
XLogP2.91
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.47
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine?
The IUPAC name of trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine (CID 124829976) is trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine.
What is the SMILES notation for trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine?
The canonical SMILES for trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine is C[C@H](CCS(C)(=O)=O)N[C@@H]1CC[C@](C)(c2ccccc2)C1.
What is the InChIKey of trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine?
The InChIKey is GJNDZBWNNHVIPE-OIISXLGYSA-N. The full InChI is InChI=1S/C17H27NO2S/c1-14(10-12-21(3,19)20)18-16-9-11-17(2,13-16)15-7-5-4-6-8-15/h4-8,14,16,18H,9-13H2,1-3H3/t14-,16-,17+/m1/s1.
What are the key properties of trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine?
trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine has a molecular weight of 309.47 g/mol, XLogP of 2.91, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-3-methyl-N-[(2R)-4-methylsulfonylbutan-2-yl]-3-phenylcyclopentan-1-amine is sourced from PubChem (CID 124829976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).