(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide

C12H22N2O4S — CID 164637647

IUPAC(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide
SMILESCCC(=O)N1CC[C@H](C(=O)NS(=O)(=O)CC(C)C)C1
InChIInChI=1S/C12H22N2O4S/c1-4-11(15)14-6-5-10(7-14)12(16)13-19(17,18)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyNFTFJLAUPBXXNS-JTQLQIEISA-N
MW290.38 g/mol
LogP0.35
Rot. Bonds5

About (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide

(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide (PubChem CID 164637647) has the molecular formula C12H22N2O4S and a molecular weight of 290.38 g/mol. Its IUPAC name is (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide
PubChem CID164637647
Molecular FormulaC12H22N2O4S
Molecular Weight290.38 g/mol
Exact Mass290.13
IUPAC Name(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide
SMILESCCC(=O)N1CC[C@H](C(=O)NS(=O)(=O)CC(C)C)C1
InChIInChI=1S/C12H22N2O4S/c1-4-11(15)14-6-5-10(7-14)12(16)13-19(17,18)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1
InChIKeyNFTFJLAUPBXXNS-JTQLQIEISA-N
XLogP0.35
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 50.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide (CID 164637647) is (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide is CCC(=O)N1CC[C@H](C(=O)NS(=O)(=O)CC(C)C)C1.
What is the InChIKey of (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide?
The InChIKey is NFTFJLAUPBXXNS-JTQLQIEISA-N. The full InChI is InChI=1S/C12H22N2O4S/c1-4-11(15)14-6-5-10(7-14)12(16)13-19(17,18)8-9(2)3/h9-10H,4-8H2,1-3H3,(H,13,16)/t10-/m0/s1.
What are the key properties of (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide?
(3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide has a molecular weight of 290.38 g/mol, XLogP of 0.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(2-methylpropylsulfonyl)-1-propanoylpyrrolidine-3-carboxamide is sourced from PubChem (CID 164637647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).