methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate

C14H17N3O2S2 — CID 96936619

IUPACmethyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C14H17N3O2S2/c1-19-14(18)17-5-4-10(9-17)15-7-11-8-16-13(21-11)12-3-2-6-20-12/h2-3,6,8,10,15H,4-5,7,9H2,1H3/t10-/m0/s1
InChIKeyCCJDRKUXCDKBGB-JTQLQIEISA-N
MW323.44 g/mol
LogP2.80
Rot. Bonds4

About methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate

methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate (PubChem CID 96936619) has the molecular formula C14H17N3O2S2 and a molecular weight of 323.44 g/mol. Its IUPAC name is methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate
PubChem CID96936619
Molecular FormulaC14H17N3O2S2
Molecular Weight323.44 g/mol
Exact Mass323.08
IUPAC Namemethyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@H](NCc2cnc(-c3cccs3)s2)C1
InChIInChI=1S/C14H17N3O2S2/c1-19-14(18)17-5-4-10(9-17)15-7-11-8-16-13(21-11)12-3-2-6-20-12/h2-3,6,8,10,15H,4-5,7,9H2,1H3/t10-/m0/s1
InChIKeyCCJDRKUXCDKBGB-JTQLQIEISA-N
XLogP2.80
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate (CID 96936619) is methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@H](NCc2cnc(-c3cccs3)s2)C1.
What is the InChIKey of methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate?
The InChIKey is CCJDRKUXCDKBGB-JTQLQIEISA-N. The full InChI is InChI=1S/C14H17N3O2S2/c1-19-14(18)17-5-4-10(9-17)15-7-11-8-16-13(21-11)12-3-2-6-20-12/h2-3,6,8,10,15H,4-5,7,9H2,1H3/t10-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate?
methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-thiophen-2-yl-1,3-thiazol-5-yl)methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 96936619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).