benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate

C16H19ClN2O4 — CID 57024973

IUPACbenzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
SMILESO=C(NCC(=O)C(Cl)C(=O)[C@H]1CCCN1)OCc1ccccc1
InChIInChI=1S/C16H19ClN2O4/c17-14(15(21)12-7-4-8-18-12)13(20)9-19-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12,14,18H,4,7-10H2,(H,19,22)/t12-,14?/m1/s1
InChIKeyLHXOAJGNTNGPPJ-PUODRLBUSA-N
MW338.79 g/mol
LogP1.41
Rot. Bonds7

About benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate

benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate (PubChem CID 57024973) has the molecular formula C16H19ClN2O4 and a molecular weight of 338.79 g/mol. Its IUPAC name is benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
PubChem CID57024973
Molecular FormulaC16H19ClN2O4
Molecular Weight338.79 g/mol
Exact Mass338.10
IUPAC Namebenzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate
SMILESO=C(NCC(=O)C(Cl)C(=O)[C@H]1CCCN1)OCc1ccccc1
InChIInChI=1S/C16H19ClN2O4/c17-14(15(21)12-7-4-8-18-12)13(20)9-19-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12,14,18H,4,7-10H2,(H,19,22)/t12-,14?/m1/s1
InChIKeyLHXOAJGNTNGPPJ-PUODRLBUSA-N
XLogP1.41
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.79
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-[[2-(phenylmethoxycarbonylamino)acetyl]-(pyrrolidine-2-carbonyl)amino]propanoic acid
CID 67827713
benzyl N-[2-hydroxy-4-methyl-1-oxo-1-[(2S)-pyrrolidin-2-yl]pentan-3-yl]carbamate
CID 154362840
benzyl 3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 174989409
(2S)-N-(4-nitrophenyl)pyrrolidine-2-carboxamide;2-(phenylmethoxycarbonylamino)acetic acid
CID 161304880
benzyl (2S)-3,3-diphenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoate
CID 154612158
[2-cyclohexyl-2-(phenylmethoxycarbonylamino)acetyl] (2S)-pyrrolidine-2-carboxylate
CID 135315135
2-aminopropanoic acid;benzyl pyrrolidine-2-carboxylate
CID 19802280
benzyl 3-(pyrrolidine-2-carbonylamino)butanoate
CID 18339709
2-hydroxy-3-oxo-4-(phenylmethoxycarbonylamino)butanoic acid
CID 139920935
benzyl (3S)-2-hydroxy-3-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoate
CID 54550045
[2-oxo-3-(phenylmethoxycarbonylamino)azetidine-1-carbonyl] (2R)-pyrrolidine-2-carboxylate
CID 88676033
benzyl N-(2-cyclobutyl-2-hydroxyethyl)carbamate
CID 131198455

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate?
The IUPAC name of benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate (CID 57024973) is benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate.
What is the SMILES notation for benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate?
The canonical SMILES for benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate is O=C(NCC(=O)C(Cl)C(=O)[C@H]1CCCN1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate?
The InChIKey is LHXOAJGNTNGPPJ-PUODRLBUSA-N. The full InChI is InChI=1S/C16H19ClN2O4/c17-14(15(21)12-7-4-8-18-12)13(20)9-19-16(22)23-10-11-5-2-1-3-6-11/h1-3,5-6,12,14,18H,4,7-10H2,(H,19,22)/t12-,14?/m1/s1.
What are the key properties of benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate?
benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate has a molecular weight of 338.79 g/mol, XLogP of 1.41, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-chloro-2,4-dioxo-4-[(2R)-pyrrolidin-2-yl]butyl]carbamate is sourced from PubChem (CID 57024973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).