(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one

C12H13Cl2NO — CID 101020826

IUPAC(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cl)[C@H](CCl)CN1Cc1ccccc1
InChIInChI=1S/C12H13Cl2NO/c13-6-10-8-15(12(16)11(10)14)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyFEOZBZXSEJHJJL-MNOVXSKESA-N
MW258.15 g/mol
LogP2.49
Rot. Bonds3

About (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one

(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one (PubChem CID 101020826) has the molecular formula C12H13Cl2NO and a molecular weight of 258.15 g/mol. Its IUPAC name is (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
PubChem CID101020826
Molecular FormulaC12H13Cl2NO
Molecular Weight258.15 g/mol
Exact Mass257.04
IUPAC Name(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one
SMILESO=C1[C@@H](Cl)[C@H](CCl)CN1Cc1ccccc1
InChIInChI=1S/C12H13Cl2NO/c13-6-10-8-15(12(16)11(10)14)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1
InChIKeyFEOZBZXSEJHJJL-MNOVXSKESA-N
XLogP2.49
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(3R,4R)-1-benzyl-3-hydroxy-4-(hydroxymethyl)pyrrolidin-2-one
CID 11600997
(3S,4S)-1-benzyl-4-ethyl-3-methylpyrrolidin-2-one
CID 59034735
(3S,4S)-3-amino-1-benzyl-4-(hydroxymethyl)pyrrolidin-2-one
CID 156784354
3-acetyl-1-benzylazetidin-2-one
CID 13222627
(3R,4R)-1-benzyl-3,4-bis(chloromethyl)pyrrolidine
CID 98044022
1-benzyl-3-(benzylamino)azetidin-2-one
CID 86116144
1-benzyl-5-chloro-1,3-diazinane-2,4-dione
CID 78209180
[1-benzyl-4-(fluoromethyl)-2-oxopyrrolidin-3-yl] methanesulfonate
CID 137480573
(6R)-4-benzyl-2-hydroxy-6-phenylmorpholin-3-one
CID 101359131
1-benzyl-3-(1-benzylpiperidin-4-yl)azetidin-2-one
CID 10382254
1,3-dibenzyl-5-phenyl-1,3-diazinan-2-one
CID 59057333
2-benzyl-3a,6,7,7a-tetrahydro-3H-pyrano[3,4-c]pyrrole-1,4-dione
CID 139227598

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one?
The IUPAC name of (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one (CID 101020826) is (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one?
The canonical SMILES for (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one is O=C1[C@@H](Cl)[C@H](CCl)CN1Cc1ccccc1.
What is the InChIKey of (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one?
The InChIKey is FEOZBZXSEJHJJL-MNOVXSKESA-N. The full InChI is InChI=1S/C12H13Cl2NO/c13-6-10-8-15(12(16)11(10)14)7-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2/t10-,11+/m1/s1.
What are the key properties of (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one?
(3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one has a molecular weight of 258.15 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-benzyl-3-chloro-4-(chloromethyl)pyrrolidin-2-one is sourced from PubChem (CID 101020826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).