(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate

C16H22N2O5S — CID 41489854

IUPAC(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-10-24(21,22)18-9-3-4-14(18)16(20)23-11-12-5-7-13(8-6-12)15(17)19/h5-8,14H,2-4,9-11H2,1H3,(H2,17,19)/t14-/m0/s1
InChIKeyDPADNEHBDHDLDA-AWEZNQCLSA-N
MW354.43 g/mol
LogP1.03
Rot. Bonds7

About (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate

(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate (PubChem CID 41489854) has the molecular formula C16H22N2O5S and a molecular weight of 354.43 g/mol. Its IUPAC name is (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
PubChem CID41489854
Molecular FormulaC16H22N2O5S
Molecular Weight354.43 g/mol
Exact Mass354.12
IUPAC Name(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate
SMILESCCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccc(C(N)=O)cc1
InChIInChI=1S/C16H22N2O5S/c1-2-10-24(21,22)18-9-3-4-14(18)16(20)23-11-12-5-7-13(8-6-12)15(17)19/h5-8,14H,2-4,9-11H2,1H3,(H2,17,19)/t14-/m0/s1
InChIKeyDPADNEHBDHDLDA-AWEZNQCLSA-N
XLogP1.03
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-carbamoylphenyl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42929005
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 42921046
2-(4-bromophenoxy)ethyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55476646
(4-methyl-5-oxo-[1,2,4]triazolo[4,3-a]quinazolin-1-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55476767
2-(1,3-dioxoisoindol-2-yl)ethyl (2R)-1-propylsulfonylpyrrolidine-2-carboxylate
CID 27138899
[2-(2-benzoylanilino)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55442537
[2-(4-benzylpiperazin-1-yl)-2-oxoethyl] 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477323
cycloheptyl (2R)-1-propylsulfonylpiperidine-2-carboxylate
CID 97027992
(2S)-1-propylsulfonylpyrrolidine-2-carboxylic acid
CID 7131642
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-propylsulfonylpyrrolidine-2-carboxylate
CID 55477076
(4-carbamoylphenyl)methyl (2S)-1-(3,4-dimethylphenyl)sulfonyl-4-hydroxypyrrolidine-2-carboxylate
CID 55935309
N-[[4-(dimethylamino)phenyl]methyl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 51241350

Frequently Asked Questions

What is the IUPAC name of (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate (CID 41489854) is (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate is CCCS(=O)(=O)N1CCC[C@H]1C(=O)OCc1ccc(C(N)=O)cc1.
What is the InChIKey of (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is DPADNEHBDHDLDA-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H22N2O5S/c1-2-10-24(21,22)18-9-3-4-14(18)16(20)23-11-12-5-7-13(8-6-12)15(17)19/h5-8,14H,2-4,9-11H2,1H3,(H2,17,19)/t14-/m0/s1.
What are the key properties of (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate?
(4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 354.43 g/mol, XLogP of 1.03, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-carbamoylphenyl)methyl (2S)-1-propylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 41489854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).