[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate

C13H17ClN2O3S — CID 164631279

IUPAC[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCc1csc(C(=O)N2CC[C@H](OC(=O)N(C)C)C2)c1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-8-7-20-11(10(8)14)12(17)16-5-4-9(6-16)19-13(18)15(2)3/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyWHCOWZZVCUBONJ-VIFPVBQESA-N
MW316.81 g/mol
LogP2.62
Rot. Bonds2

About [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate

[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate (PubChem CID 164631279) has the molecular formula C13H17ClN2O3S and a molecular weight of 316.81 g/mol. Its IUPAC name is [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
PubChem CID164631279
Molecular FormulaC13H17ClN2O3S
Molecular Weight316.81 g/mol
Exact Mass316.06
IUPAC Name[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate
SMILESCc1csc(C(=O)N2CC[C@H](OC(=O)N(C)C)C2)c1Cl
InChIInChI=1S/C13H17ClN2O3S/c1-8-7-20-11(10(8)14)12(17)16-5-4-9(6-16)19-13(18)15(2)3/h7,9H,4-6H2,1-3H3/t9-/m0/s1
InChIKeyWHCOWZZVCUBONJ-VIFPVBQESA-N
XLogP2.62
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.81
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate with MolForge

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Related Compounds

(4-aminopiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103403494
(4-bromo-3-methylpiperidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103406247
(3S)-3-(dimethylcarbamoyloxy)pyrrolidine-1-carboxylic acid
CID 135304476
[4-(1-chloroethyl)piperidin-1-yl]-(3-chloro-4-methylthiophen-2-yl)methanone
CID 106838953
(3-chloro-4-methylthiophen-2-yl)-[3-(hydroxymethyl)azetidin-1-yl]methanone
CID 103403204
(3-chloro-4-methylthiophen-2-yl)-[2-(hydroxymethyl)morpholin-4-yl]methanone
CID 103403243
(3-amino-4-methylpyrrolidin-1-yl)-(3-chloro-4-methylthiophen-2-yl)methanone
CID 103576097
(3-chloro-4-methylthiophen-2-yl)-(3-ethyl-3-hydroxyazetidin-1-yl)methanone
CID 103403190
(3-chloro-4-methylthiophen-2-yl)-(1,4-diazepan-1-yl)methanone
CID 103399757
2-[1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-2-yl]acetic acid
CID 103400059
(3-chloro-4-methylthiophen-2-yl)-[4-[(4-methoxypyrimidin-2-yl)amino]piperidin-1-yl]methanone
CID 119048008
(3-chloropyrrolidin-1-yl)-(3-chlorothiophen-2-yl)methanone
CID 80641309

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The IUPAC name of [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate (CID 164631279) is [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The canonical SMILES for [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate is Cc1csc(C(=O)N2CC[C@H](OC(=O)N(C)C)C2)c1Cl.
What is the InChIKey of [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
The InChIKey is WHCOWZZVCUBONJ-VIFPVBQESA-N. The full InChI is InChI=1S/C13H17ClN2O3S/c1-8-7-20-11(10(8)14)12(17)16-5-4-9(6-16)19-13(18)15(2)3/h7,9H,4-6H2,1-3H3/t9-/m0/s1.
What are the key properties of [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate?
[(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate has a molecular weight of 316.81 g/mol, XLogP of 2.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(3-chloro-4-methylthiophene-2-carbonyl)pyrrolidin-3-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 164631279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).