propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

C20H27N3O2S — CID 67324050

IUPACpropan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCc1cc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)sc1C
InChIInChI=1S/C20H27N3O2S/c1-13(2)25-20(24)18-6-5-8-21-19(18)23-9-7-16(12-23)22-11-17-10-14(3)15(4)26-17/h5-6,8,10,13,16,22H,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWODCOPPHOWFQCM-INIZCTEOSA-N
MW373.52 g/mol
LogP3.69
Rot. Bonds6

About propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 67324050) has the molecular formula C20H27N3O2S and a molecular weight of 373.52 g/mol. Its IUPAC name is propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID67324050
Molecular FormulaC20H27N3O2S
Molecular Weight373.52 g/mol
Exact Mass373.18
IUPAC Namepropan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCc1cc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)sc1C
InChIInChI=1S/C20H27N3O2S/c1-13(2)25-20(24)18-6-5-8-21-19(18)23-9-7-16(12-23)22-11-17-10-14(3)15(4)26-17/h5-6,8,10,13,16,22H,7,9,11-12H2,1-4H3/t16-/m0/s1
InChIKeyWODCOPPHOWFQCM-INIZCTEOSA-N
XLogP3.69
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 67324050) is propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is Cc1cc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)sc1C.
What is the InChIKey of propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is WODCOPPHOWFQCM-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N3O2S/c1-13(2)25-20(24)18-6-5-8-21-19(18)23-9-7-16(12-23)22-11-17-10-14(3)15(4)26-17/h5-6,8,10,13,16,22H,7,9,11-12H2,1-4H3/t16-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 373.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S)-3-[(4,5-dimethylthiophen-2-yl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67324050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).