methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate

C18H21N3O2 — CID 99781986

IUPACmethyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](N[C@@H](c2ccccc2)c2ccccn2)C1
InChIInChI=1S/C18H21N3O2/c1-23-18(22)21-12-10-15(13-21)20-17(14-7-3-2-4-8-14)16-9-5-6-11-19-16/h2-9,11,15,17,20H,10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyYGNWLFIOQQOHKT-WBVHZDCISA-N
MW311.39 g/mol
LogP2.60
Rot. Bonds4

About methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate

methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate (PubChem CID 99781986) has the molecular formula C18H21N3O2 and a molecular weight of 311.39 g/mol. Its IUPAC name is methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate
PubChem CID99781986
Molecular FormulaC18H21N3O2
Molecular Weight311.39 g/mol
Exact Mass311.16
IUPAC Namemethyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate
SMILESCOC(=O)N1CC[C@@H](N[C@@H](c2ccccc2)c2ccccn2)C1
InChIInChI=1S/C18H21N3O2/c1-23-18(22)21-12-10-15(13-21)20-17(14-7-3-2-4-8-14)16-9-5-6-11-19-16/h2-9,11,15,17,20H,10,12-13H2,1H3/t15-,17+/m1/s1
InChIKeyYGNWLFIOQQOHKT-WBVHZDCISA-N
XLogP2.60
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.39
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-acetylpiperidin-4-yl)-2-[[phenyl(pyridin-2-yl)methyl]amino]acetamide
CID 86911597
methyl 4-[[(2-aminophenyl)-phenylmethyl]amino]piperidine-1-carboxylate
CID 139982406
ethane;methyl 3-pyridin-2-ylpyrrolidine-1-carboxylate
CID 123830280
N-[phenyl(pyridin-2-yl)methyl]-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 126475743
1-benzoyl-N-[phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 126471673
phenyl-[(3S)-3-[[[(S)-phenyl(pyridin-2-yl)methyl]amino]methyl]pyrrolidin-1-yl]methanone
CID 100748164
1-[4-(1-pyridin-2-ylethylamino)piperidin-1-yl]ethanone
CID 43223671
2-methoxy-N-[phenyl(pyridin-2-yl)methyl]cyclopentan-1-amine
CID 62088543
trans-(1R,3R)-3-N,3-N-dimethyl-1-N-[(R)-phenyl(pyridin-2-yl)methyl]cyclopentane-1,3-diamine
CID 129446491
methyl 2-(cyclopropylamino)-2-pyridin-2-ylacetate
CID 66593106
1-[2-(4-methoxyphenyl)acetyl]-N-[phenyl(pyridin-2-yl)methyl]piperidine-4-carboxamide
CID 126473165
3-(hydroxymethyl)-N-[phenyl(pyridin-2-yl)methyl]piperidine-1-carboxamide
CID 110894997

Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate (CID 99781986) is methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate is COC(=O)N1CC[C@@H](N[C@@H](c2ccccc2)c2ccccn2)C1.
What is the InChIKey of methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is YGNWLFIOQQOHKT-WBVHZDCISA-N. The full InChI is InChI=1S/C18H21N3O2/c1-23-18(22)21-12-10-15(13-21)20-17(14-7-3-2-4-8-14)16-9-5-6-11-19-16/h2-9,11,15,17,20H,10,12-13H2,1H3/t15-,17+/m1/s1.
What are the key properties of methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate?
methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 311.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[[(S)-phenyl(pyridin-2-yl)methyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 99781986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).