(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide

C18H25N3O2S — CID 133123754

IUPAC(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide
SMILESCSc1ccccc1C(=O)N[C@@H]1CN(C(=O)N(C)C)C[C@H]1C1CC1
InChIInChI=1S/C18H25N3O2S/c1-20(2)18(23)21-10-14(12-8-9-12)15(11-21)19-17(22)13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyRYFFQRRCOYVSRV-LSDHHAIUSA-N
MW347.48 g/mol
LogP2.53
Rot. Bonds4

About (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide

(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide (PubChem CID 133123754) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide
PubChem CID133123754
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide
SMILESCSc1ccccc1C(=O)N[C@@H]1CN(C(=O)N(C)C)C[C@H]1C1CC1
InChIInChI=1S/C18H25N3O2S/c1-20(2)18(23)21-10-14(12-8-9-12)15(11-21)19-17(22)13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,22)/t14-,15+/m0/s1
InChIKeyRYFFQRRCOYVSRV-LSDHHAIUSA-N
XLogP2.53
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide?
The IUPAC name of (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide (CID 133123754) is (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide is CSc1ccccc1C(=O)N[C@@H]1CN(C(=O)N(C)C)C[C@H]1C1CC1.
What is the InChIKey of (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide?
The InChIKey is RYFFQRRCOYVSRV-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-20(2)18(23)21-10-14(12-8-9-12)15(11-21)19-17(22)13-6-4-5-7-16(13)24-3/h4-7,12,14-15H,8-11H2,1-3H3,(H,19,22)/t14-,15+/m0/s1.
What are the key properties of (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide?
(3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-cyclopropyl-N,N-dimethyl-4-[(2-methylsulfanylbenzoyl)amino]pyrrolidine-1-carboxamide is sourced from PubChem (CID 133123754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).