benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate

C24H31NO4S — CID 58697083

IUPACbenzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
SMILESCC(C)(CCCN1CCC[C@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO4S/c1-24(2,30(27,28)21-13-7-4-8-14-21)16-10-18-25-17-9-15-22(25)23(26)29-19-20-11-5-3-6-12-20/h3-8,11-14,22H,9-10,15-19H2,1-2H3/t22-/m0/s1
InChIKeyOELKCDHKWUBPCD-QFIPXVFZSA-N
MW429.58 g/mol
LogP4.23
Rot. Bonds9

About benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate

benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate (PubChem CID 58697083) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
PubChem CID58697083
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Namebenzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate
SMILESCC(C)(CCCN1CCC[C@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C24H31NO4S/c1-24(2,30(27,28)21-13-7-4-8-14-21)16-10-18-25-17-9-15-22(25)23(26)29-19-20-11-5-3-6-12-20/h3-8,11-14,22H,9-10,15-19H2,1-2H3/t22-/m0/s1
InChIKeyOELKCDHKWUBPCD-QFIPXVFZSA-N
XLogP4.23
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.58
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate (CID 58697083) is benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate is CC(C)(CCCN1CCC[C@H]1C(=O)OCc1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate?
The InChIKey is OELKCDHKWUBPCD-QFIPXVFZSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-24(2,30(27,28)21-13-7-4-8-14-21)16-10-18-25-17-9-15-22(25)23(26)29-19-20-11-5-3-6-12-20/h3-8,11-14,22H,9-10,15-19H2,1-2H3/t22-/m0/s1.
What are the key properties of benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate?
benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate has a molecular weight of 429.58 g/mol, XLogP of 4.23, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-1-[4-(benzenesulfonyl)-4-methylpentyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 58697083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).