benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate

C14H14ClNO4 — CID 141279913

IUPACbenzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Cl)CC1C(=O)NC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14ClNO4/c15-12(17)6-10-11(7-16-13(10)18)14(19)20-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,18)/t10?,11-/m1/s1
InChIKeyPPLAVPNXYXNEKF-RRKGBCIJSA-N
MW295.72 g/mol
LogP1.25
Rot. Bonds5

About benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate

benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 141279913) has the molecular formula C14H14ClNO4 and a molecular weight of 295.72 g/mol. Its IUPAC name is benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID141279913
Molecular FormulaC14H14ClNO4
Molecular Weight295.72 g/mol
Exact Mass295.06
IUPAC Namebenzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate
SMILESO=C(Cl)CC1C(=O)NC[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C14H14ClNO4/c15-12(17)6-10-11(7-16-13(10)18)14(19)20-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,18)/t10?,11-/m1/s1
InChIKeyPPLAVPNXYXNEKF-RRKGBCIJSA-N
XLogP1.25
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.72
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylic acid
CID 70818190
benzyl 2-hydroxycyclobutane-1-carboxylate
CID 174627275
cis-(1R,2S)-2-phenylmethoxycarbonylcyclopropane-1-carboxylate
CID 154728884
cis-(1R,2S)-2-phenylmethoxycarbonylcyclobutane-1-carboxylate
CID 71378393
benzyl 2,5-dioxocyclopentane-1-carboxylate
CID 59459130
2-[(3S,4S)-4-benzyl-2-oxopyrrolidin-3-yl]acetamide
CID 132539583
trans-benzyl (1S,2S)-2-phenacylcyclopropane-1-carboxylate
CID 101156160
2-O-benzyl 1-O-methyl (1R,2R,4R)-4-methoxycyclopentane-1,2-dicarboxylate
CID 153256212
benzyl (2S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 176974186
benzyl N-methyl-N-(2-oxoazetidin-3-yl)carbamate
CID 90426419
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
dibenzyl bicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 141428986

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate (CID 141279913) is benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate is O=C(Cl)CC1C(=O)NC[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is PPLAVPNXYXNEKF-RRKGBCIJSA-N. The full InChI is InChI=1S/C14H14ClNO4/c15-12(17)6-10-11(7-16-13(10)18)14(19)20-8-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2,(H,16,18)/t10?,11-/m1/s1.
What are the key properties of benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate?
benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 295.72 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-4-(2-chloro-2-oxoethyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 141279913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).