(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

C16H24ClN3OS — CID 99856427

IUPAC(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCSCc1cc(NC(=O)N2CC[C@H](CN(C)C)C2)ccc1Cl
InChIInChI=1S/C16H24ClN3OS/c1-19(2)9-12-6-7-20(10-12)16(21)18-14-4-5-15(17)13(8-14)11-22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,21)/t12-/m1/s1
InChIKeyURLONFYLGKQZOX-GFCCVEGCSA-N
MW341.91 g/mol
LogP3.62
Rot. Bonds5

About (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide

(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (PubChem CID 99856427) has the molecular formula C16H24ClN3OS and a molecular weight of 341.91 g/mol. Its IUPAC name is (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
PubChem CID99856427
Molecular FormulaC16H24ClN3OS
Molecular Weight341.91 g/mol
Exact Mass341.13
IUPAC Name(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide
SMILESCSCc1cc(NC(=O)N2CC[C@H](CN(C)C)C2)ccc1Cl
InChIInChI=1S/C16H24ClN3OS/c1-19(2)9-12-6-7-20(10-12)16(21)18-14-4-5-15(17)13(8-14)11-22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,21)/t12-/m1/s1
InChIKeyURLONFYLGKQZOX-GFCCVEGCSA-N
XLogP3.62
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.91
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The IUPAC name of (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide (CID 99856427) is (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide.
What is the SMILES notation for (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The canonical SMILES for (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is CSCc1cc(NC(=O)N2CC[C@H](CN(C)C)C2)ccc1Cl.
What is the InChIKey of (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
The InChIKey is URLONFYLGKQZOX-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H24ClN3OS/c1-19(2)9-12-6-7-20(10-12)16(21)18-14-4-5-15(17)13(8-14)11-22-3/h4-5,8,12H,6-7,9-11H2,1-3H3,(H,18,21)/t12-/m1/s1.
What are the key properties of (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide?
(3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide has a molecular weight of 341.91 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[4-chloro-3-(methylsulfanylmethyl)phenyl]-3-[(dimethylamino)methyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 99856427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).