(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one

C8H16N2O2 — CID 68951784

IUPAC(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
SMILESNC(O)C[C@@H]1CCCCNC1=O
InChIInChI=1S/C8H16N2O2/c9-7(11)5-6-3-1-2-4-10-8(6)12/h6-7,11H,1-5,9H2,(H,10,12)/t6-,7?/m0/s1
InChIKeyIMCNDJUHGMYHPB-PKPIPKONSA-N
MW172.23 g/mol
LogP-0.43
Rot. Bonds2

About (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one

(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one (PubChem CID 68951784) has the molecular formula C8H16N2O2 and a molecular weight of 172.23 g/mol. Its IUPAC name is (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one.

Molecular Properties

Compound Name(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
PubChem CID68951784
Molecular FormulaC8H16N2O2
Molecular Weight172.23 g/mol
Exact Mass172.12
IUPAC Name(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one
SMILESNC(O)C[C@@H]1CCCCNC1=O
InChIInChI=1S/C8H16N2O2/c9-7(11)5-6-3-1-2-4-10-8(6)12/h6-7,11H,1-5,9H2,(H,10,12)/t6-,7?/m0/s1
InChIKeyIMCNDJUHGMYHPB-PKPIPKONSA-N
XLogP-0.43
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.23
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

3-(2-hydroxy-3-methylbutyl)azepan-2-one
CID 130495542
3-(2,2-difluoroethyl)azepan-2-one
CID 104679699
2-amino-3-(2-oxopiperidin-3-yl)propanoic acid
CID 22247801
3-(2-hydroxy-3-methoxypropyl)azepan-2-one
CID 104679704
ethyl 2-amino-3-(2-oxopiperidin-3-yl)propanoate;hydrochloride
CID 169257069
methyl (2-oxoazepan-3-yl)methyl carbonate
CID 139614843
3-(2-hydroxy-2-phenylethyl)piperidin-2-one
CID 104679238
3-(2-aminopropyl)pyrrolidin-2-one
CID 82651299
2-amino-3-(2-oxopyrrolidin-3-yl)propanamide
CID 166112267
3-prop-2-ynylazepan-2-one
CID 104679576
3-(3-fluoro-2-hydroxypropyl)pyrrolidin-2-one
CID 130843908
3-(5-hydroxypentyl)azepan-2-one
CID 104679507

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one?
The IUPAC name of (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one (CID 68951784) is (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one.
What is the SMILES notation for (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one?
The canonical SMILES for (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one is NC(O)C[C@@H]1CCCCNC1=O.
What is the InChIKey of (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one?
The InChIKey is IMCNDJUHGMYHPB-PKPIPKONSA-N. The full InChI is InChI=1S/C8H16N2O2/c9-7(11)5-6-3-1-2-4-10-8(6)12/h6-7,11H,1-5,9H2,(H,10,12)/t6-,7?/m0/s1.
What are the key properties of (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one?
(3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one has a molecular weight of 172.23 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(2-amino-2-hydroxyethyl)azepan-2-one is sourced from PubChem (CID 68951784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).