(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

C16H28N2O5S — CID 120952490

IUPAC(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H28N2O5S/c1-3-4-9-24(22,23)18-7-5-13(6-8-18)15(19)17-10-12(2)14(11-17)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyMNGMRUHDHALNBZ-TZMCWYRMSA-N
MW360.48 g/mol
LogP1.01
Rot. Bonds6

About (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 120952490) has the molecular formula C16H28N2O5S and a molecular weight of 360.48 g/mol. Its IUPAC name is (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
PubChem CID120952490
Molecular FormulaC16H28N2O5S
Molecular Weight360.48 g/mol
Exact Mass360.17
IUPAC Name(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid
SMILESCCCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1
InChIInChI=1S/C16H28N2O5S/c1-3-4-9-24(22,23)18-7-5-13(6-8-18)15(19)17-10-12(2)14(11-17)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1
InChIKeyMNGMRUHDHALNBZ-TZMCWYRMSA-N
XLogP1.01
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid (CID 120952490) is (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is CCCCS(=O)(=O)N1CCC(C(=O)N2C[C@@H](C)[C@H](C(=O)O)C2)CC1.
What is the InChIKey of (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is MNGMRUHDHALNBZ-TZMCWYRMSA-N. The full InChI is InChI=1S/C16H28N2O5S/c1-3-4-9-24(22,23)18-7-5-13(6-8-18)15(19)17-10-12(2)14(11-17)16(20)21/h12-14H,3-11H2,1-2H3,(H,20,21)/t12-,14-/m1/s1.
What are the key properties of (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 360.48 g/mol, XLogP of 1.01, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1-butylsulfonylpiperidine-4-carbonyl)-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120952490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).