(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one

C14H26N2O — CID 124829255

IUPAC(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one
SMILESC[C@@H]1CC(C)(C)C[C@H]1N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H26N2O/c1-10-8-14(2,3)9-12(10)16-11-6-4-5-7-15-13(11)17/h10-12,16H,4-9H2,1-3H3,(H,15,17)/t10-,11+,12-/m1/s1
InChIKeyBKHRNHPVSLCPIK-GRYCIOLGSA-N
MW238.37 g/mol
LogP2.07
Rot. Bonds2

About (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one

(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one (PubChem CID 124829255) has the molecular formula C14H26N2O and a molecular weight of 238.37 g/mol. Its IUPAC name is (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one.

Molecular Properties

Compound Name(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one
PubChem CID124829255
Molecular FormulaC14H26N2O
Molecular Weight238.37 g/mol
Exact Mass238.20
IUPAC Name(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one
SMILESC[C@@H]1CC(C)(C)C[C@H]1N[C@H]1CCCCNC1=O
InChIInChI=1S/C14H26N2O/c1-10-8-14(2,3)9-12(10)16-11-6-4-5-7-15-13(11)17/h10-12,16H,4-9H2,1-3H3,(H,15,17)/t10-,11+,12-/m1/s1
InChIKeyBKHRNHPVSLCPIK-GRYCIOLGSA-N
XLogP2.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one?
The IUPAC name of (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one (CID 124829255) is (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one.
What is the SMILES notation for (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one?
The canonical SMILES for (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one is C[C@@H]1CC(C)(C)C[C@H]1N[C@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one?
The InChIKey is BKHRNHPVSLCPIK-GRYCIOLGSA-N. The full InChI is InChI=1S/C14H26N2O/c1-10-8-14(2,3)9-12(10)16-11-6-4-5-7-15-13(11)17/h10-12,16H,4-9H2,1-3H3,(H,15,17)/t10-,11+,12-/m1/s1.
What are the key properties of (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one?
(3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one has a molecular weight of 238.37 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(1R,2R)-2,4,4-trimethylcyclopentyl]amino]azepan-2-one is sourced from PubChem (CID 124829255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).