(3S)-4-chloro-3-(pentylamino)azetidin-2-one

C8H15ClN2O — CID 70572889

IUPAC(3S)-4-chloro-3-(pentylamino)azetidin-2-one
SMILESCCCCCN[C@H]1C(=O)NC1Cl
InChIInChI=1S/C8H15ClN2O/c1-2-3-4-5-10-6-7(9)11-8(6)12/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7?/m1/s1
InChIKeyYZGWXKNGIHBUGI-ULUSZKPHSA-N
MW190.67 g/mol
LogP0.83
Rot. Bonds5

About (3S)-4-chloro-3-(pentylamino)azetidin-2-one

(3S)-4-chloro-3-(pentylamino)azetidin-2-one (PubChem CID 70572889) has the molecular formula C8H15ClN2O and a molecular weight of 190.67 g/mol. Its IUPAC name is (3S)-4-chloro-3-(pentylamino)azetidin-2-one.

Molecular Properties

Compound Name(3S)-4-chloro-3-(pentylamino)azetidin-2-one
PubChem CID70572889
Molecular FormulaC8H15ClN2O
Molecular Weight190.67 g/mol
Exact Mass190.09
IUPAC Name(3S)-4-chloro-3-(pentylamino)azetidin-2-one
SMILESCCCCCN[C@H]1C(=O)NC1Cl
InChIInChI=1S/C8H15ClN2O/c1-2-3-4-5-10-6-7(9)11-8(6)12/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7?/m1/s1
InChIKeyYZGWXKNGIHBUGI-ULUSZKPHSA-N
XLogP0.83
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.67
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-chloro-3-(pentylamino)azetidin-2-one?
The IUPAC name of (3S)-4-chloro-3-(pentylamino)azetidin-2-one (CID 70572889) is (3S)-4-chloro-3-(pentylamino)azetidin-2-one.
What is the SMILES notation for (3S)-4-chloro-3-(pentylamino)azetidin-2-one?
The canonical SMILES for (3S)-4-chloro-3-(pentylamino)azetidin-2-one is CCCCCN[C@H]1C(=O)NC1Cl.
What is the InChIKey of (3S)-4-chloro-3-(pentylamino)azetidin-2-one?
The InChIKey is YZGWXKNGIHBUGI-ULUSZKPHSA-N. The full InChI is InChI=1S/C8H15ClN2O/c1-2-3-4-5-10-6-7(9)11-8(6)12/h6-7,10H,2-5H2,1H3,(H,11,12)/t6-,7?/m1/s1.
What are the key properties of (3S)-4-chloro-3-(pentylamino)azetidin-2-one?
(3S)-4-chloro-3-(pentylamino)azetidin-2-one has a molecular weight of 190.67 g/mol, XLogP of 0.83, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-chloro-3-(pentylamino)azetidin-2-one is sourced from PubChem (CID 70572889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).