(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

C14H17ClN2O5S — CID 18291458

IUPAC(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESNC(=O)CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O5S/c15-10-3-5-11(6-4-10)23(20,21)17-8-1-2-12(17)14(19)22-9-7-13(16)18/h3-6,12H,1-2,7-9H2,(H2,16,18)/t12-/m0/s1
InChIKeyKIPFOKYDLWWUQS-LBPRGKRZSA-N
MW360.82 g/mol
LogP0.91
Rot. Bonds6

About (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate

(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 18291458) has the molecular formula C14H17ClN2O5S and a molecular weight of 360.82 g/mol. Its IUPAC name is (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID18291458
Molecular FormulaC14H17ClN2O5S
Molecular Weight360.82 g/mol
Exact Mass360.05
IUPAC Name(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
SMILESNC(=O)CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C14H17ClN2O5S/c15-10-3-5-11(6-4-10)23(20,21)17-8-1-2-12(17)14(19)22-9-7-13(16)18/h3-6,12H,1-2,7-9H2,(H2,16,18)/t12-/m0/s1
InChIKeyKIPFOKYDLWWUQS-LBPRGKRZSA-N
XLogP0.91
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.82
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyanomethyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907616
methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2357927
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 43008145
(4-nitrophenyl)methyl (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 1077245
[2-oxo-2-(propylamino)ethyl] (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 7895110
(4-chlorophenyl)methyl 1-(benzenesulfonyl)piperidine-2-carboxylate
CID 18281212
(2-amino-2-oxoethyl) (2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11934998
[2-(2-chloroanilino)-2-oxoethyl] (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2598923
ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 4269838
ethyl 4-[(2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carbonyl]piperazine-1-carboxylate
CID 41024904
1,3-benzothiazol-2-ylmethyl (2R)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate
CID 2429308

Frequently Asked Questions

What is the IUPAC name of (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate (CID 18291458) is (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is NC(=O)CCOC(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is KIPFOKYDLWWUQS-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H17ClN2O5S/c15-10-3-5-11(6-4-10)23(20,21)17-8-1-2-12(17)14(19)22-9-7-13(16)18/h3-6,12H,1-2,7-9H2,(H2,16,18)/t12-/m0/s1.
What are the key properties of (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate?
(3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 360.82 g/mol, XLogP of 0.91, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-3-oxopropyl) (2S)-1-(4-chlorophenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 18291458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).