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

C22H29N3O2 — CID 67323448

IUPACpropan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCc1ccc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-4-17-7-9-18(10-8-17)14-24-19-11-13-25(15-19)21-20(6-5-12-23-21)22(26)27-16(2)3/h5-10,12,16,19,24H,4,11,13-15H2,1-3H3/t19-/m0/s1
InChIKeyPDYFSPRTNZOWSS-IBGZPJMESA-N
MW367.49 g/mol
LogP3.58
Rot. Bonds7

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

propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (PubChem CID 67323448) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
PubChem CID67323448
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC Namepropan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate
SMILESCCc1ccc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)cc1
InChIInChI=1S/C22H29N3O2/c1-4-17-7-9-18(10-8-17)14-24-19-11-13-25(15-19)21-20(6-5-12-23-21)22(26)27-16(2)3/h5-10,12,16,19,24H,4,11,13-15H2,1-3H3/t19-/m0/s1
InChIKeyPDYFSPRTNZOWSS-IBGZPJMESA-N
XLogP3.58
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 67323251
propan-2-yl 2-[(3R)-3-[ethyl-[[4-(4-methoxyphenyl)phenyl]methyl]amino]pyrrolidin-1-yl]pyridine-3-carboxylate
CID 67323054
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propan-2-yl 2-[3-(2-methoxyphenyl)pyrrolidin-1-yl]pyridine-3-carboxylate
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propan-2-yl 2-[2-(pyrazol-1-ylmethyl)morpholin-4-yl]pyridine-3-carboxylate
CID 133470468
propan-2-yl 2-[(1-phenylpyrrolidin-3-yl)amino]pyridine-3-carboxylate
CID 133470577
propan-2-yl 2-[3-(1H-pyrazol-4-yl)piperidin-1-yl]pyridine-3-carboxylate
CID 75478041
propan-2-yl 2-[4-[(4-fluorophenyl)carbamoyl]piperidin-1-yl]pyridine-3-carboxylate
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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate (CID 67323448) is propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is CCc1ccc(CN[C@H]2CCN(c3ncccc3C(=O)OC(C)C)C2)cc1.
What is the InChIKey of propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
The InChIKey is PDYFSPRTNZOWSS-IBGZPJMESA-N. The full InChI is InChI=1S/C22H29N3O2/c1-4-17-7-9-18(10-8-17)14-24-19-11-13-25(15-19)21-20(6-5-12-23-21)22(26)27-16(2)3/h5-10,12,16,19,24H,4,11,13-15H2,1-3H3/t19-/m0/s1.
What are the key properties of propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate?
propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate has a molecular weight of 367.49 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(3S)-3-[(4-ethylphenyl)methylamino]pyrrolidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 67323448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).