benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

C29H33NO4S — CID 11038309

IUPACbenzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](C(C)(C)S(=O)(=O)c2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4S/c1-22(24-15-9-5-10-16-24)30-20-19-26(27(30)28(31)34-21-23-13-7-4-8-14-23)29(2,3)35(32,33)25-17-11-6-12-18-25/h4-18,22,26-27H,19-21H2,1-3H3/t22-,26+,27-/m0/s1
InChIKeyQHPPAGXDDCPNPF-FDJWOJMMSA-N
MW491.65 g/mol
LogP5.43
Rot. Bonds8

About benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate

benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (PubChem CID 11038309) has the molecular formula C29H33NO4S and a molecular weight of 491.65 g/mol. Its IUPAC name is benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
PubChem CID11038309
Molecular FormulaC29H33NO4S
Molecular Weight491.65 g/mol
Exact Mass491.21
IUPAC Namebenzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
SMILESC[C@@H](c1ccccc1)N1CC[C@@H](C(C)(C)S(=O)(=O)c2ccccc2)[C@H]1C(=O)OCc1ccccc1
InChIInChI=1S/C29H33NO4S/c1-22(24-15-9-5-10-16-24)30-20-19-26(27(30)28(31)34-21-23-13-7-4-8-14-23)29(2,3)35(32,33)25-17-11-6-12-18-25/h4-18,22,26-27H,19-21H2,1-3H3/t22-,26+,27-/m0/s1
InChIKeyQHPPAGXDDCPNPF-FDJWOJMMSA-N
XLogP5.43
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.65
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate
CID 139692974
Ethyl 1-benzyl-3-[(benzyloxy)methyl]-4-[(4-methylphenyl)sulfonyl]-5-oxo-2-pyrrolidinecarboxylate
CID 11785734
(4S,7S,8aS)-7-(benzenesulfonyl)-4-phenyl-3,4,6,7,8,8a-hexahydropyrrolo[2,1-c][1,4]oxazin-1-one
CID 134865521
(4R)-3-[1-(benzenesulfonyl)-5-phenylmethoxypentyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 134881751
N-Cbz-cis-4-tosyl-D-proline methyl ester
CID 22854930
benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
CID 58697083
Benzyl 1-[2-(benzenesulfonyl)ethyl]pyrrolidine-2-carboxylate
CID 60303700
(S)-benzyl 1-(2-(phenylsulfonyl)ethyl)pyrrolidine-2-carboxylate
CID 71113163
dibenzyl (2S)-4-(4-methylphenyl)sulfonylpyrrolidine-1,2-dicarboxylate
CID 71294604
Benzyl 4-(benzenesulfonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylate;hydrochloride
CID 139692984
ethyl (3R,4S)-4-(benzenesulfonyl)-3-methyl-5-[[[(1S)-1-phenyl-2-phenylmethoxyethyl]amino]methyl]hex-5-enoate
CID 10578263
benzyl (2S,3R)-3-[1-(benzenesulfonyl)ethyl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate
CID 10972839

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate (CID 11038309) is benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is C[C@@H](c1ccccc1)N1CC[C@@H](C(C)(C)S(=O)(=O)c2ccccc2)[C@H]1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
The InChIKey is QHPPAGXDDCPNPF-FDJWOJMMSA-N. The full InChI is InChI=1S/C29H33NO4S/c1-22(24-15-9-5-10-16-24)30-20-19-26(27(30)28(31)34-21-23-13-7-4-8-14-23)29(2,3)35(32,33)25-17-11-6-12-18-25/h4-18,22,26-27H,19-21H2,1-3H3/t22-,26+,27-/m0/s1.
What are the key properties of benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate?
benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate has a molecular weight of 491.65 g/mol, XLogP of 5.43, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3R)-3-[2-(benzenesulfonyl)propan-2-yl]-1-[(1S)-1-phenylethyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 11038309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).