(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one

C13H21ClF2N2O7 — CID 164588907

IUPAC(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
SMILESO=C1[C@@H](NCl)CCCN1CC(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H21ClF2N2O7/c14-17-6-2-1-3-18(11(6)23)5-12(15,16)13(24)10(22)9(21)8(20)7(4-19)25-13/h6-10,17,19-22,24H,1-5H2/t6-,7+,8-,9-,10+,13+/m0/s1
InChIKeyBINLSCJEPNMVTQ-LNNFCWDMSA-N
MW390.77 g/mol
LogP-2.48
Rot. Bonds5

About (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one

(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one (PubChem CID 164588907) has the molecular formula C13H21ClF2N2O7 and a molecular weight of 390.77 g/mol. Its IUPAC name is (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one.

Molecular Properties

Compound Name(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
PubChem CID164588907
Molecular FormulaC13H21ClF2N2O7
Molecular Weight390.77 g/mol
Exact Mass390.10
IUPAC Name(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one
SMILESO=C1[C@@H](NCl)CCCN1CC(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O
InChIInChI=1S/C13H21ClF2N2O7/c14-17-6-2-1-3-18(11(6)23)5-12(15,16)13(24)10(22)9(21)8(20)7(4-19)25-13/h6-10,17,19-22,24H,1-5H2/t6-,7+,8-,9-,10+,13+/m0/s1
InChIKeyBINLSCJEPNMVTQ-LNNFCWDMSA-N
XLogP-2.48
TPSA142.72 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.77
LogP ≤ 5-2.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The IUPAC name of (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one (CID 164588907) is (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one.
What is the SMILES notation for (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The canonical SMILES for (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one is O=C1[C@@H](NCl)CCCN1CC(F)(F)[C@]1(O)O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
The InChIKey is BINLSCJEPNMVTQ-LNNFCWDMSA-N. The full InChI is InChI=1S/C13H21ClF2N2O7/c14-17-6-2-1-3-18(11(6)23)5-12(15,16)13(24)10(22)9(21)8(20)7(4-19)25-13/h6-10,17,19-22,24H,1-5H2/t6-,7+,8-,9-,10+,13+/m0/s1.
What are the key properties of (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one?
(3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one has a molecular weight of 390.77 g/mol, XLogP of -2.48, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(chloroamino)-1-[2,2-difluoro-2-[(2R,3R,4S,5R,6R)-2,3,4,5-tetrahydroxy-6-(hydroxymethyl)oxan-2-yl]ethyl]piperidin-2-one is sourced from PubChem (CID 164588907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).