methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate

C18H26N2O2 — CID 120848400

IUPACmethyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC2CCCNC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-22-18(21)17-13-20(11-14-6-5-9-19-10-14)12-16(17)15-7-3-2-4-8-15/h2-4,7-8,14,16-17,19H,5-6,9-13H2,1H3/t14?,16-,17+/m0/s1
InChIKeyMXXROKZQZKYZSN-MWSTZMHHSA-N
MW302.42 g/mol
LogP1.87
Rot. Bonds4

About methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate

methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate (PubChem CID 120848400) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate
PubChem CID120848400
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Namemethyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CN(CC2CCCNC2)C[C@H]1c1ccccc1
InChIInChI=1S/C18H26N2O2/c1-22-18(21)17-13-20(11-14-6-5-9-19-10-14)12-16(17)15-7-3-2-4-8-15/h2-4,7-8,14,16-17,19H,5-6,9-13H2,1H3/t14?,16-,17+/m0/s1
InChIKeyMXXROKZQZKYZSN-MWSTZMHHSA-N
XLogP1.87
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4,5-tris(phenylmethoxy)-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 157039183
methyl (4S)-1-methyl-3-phenylpiperidine-4-carboxylate
CID 163219557
2-phenyl-1-[4-(piperidin-3-ylmethyl)piperazin-1-yl]ethanone;hydrochloride
CID 119930059
2-(piperidin-3-ylmethyl)-1,3-dihydroisoindole
CID 62205557
methyl 1-oxido-4-phenylpiperidine-3-carboxylate
CID 87687004
cis-methyl (1S,2R)-2-phenylcyclobutane-1-carboxylate
CID 99991979
methyl 1-benzyl-4-(3-cyanophenyl)pyrrolidine-3-carboxylate
CID 18789537
ethyl (3R,4S)-1-benzyl-4-phenylpyrrolidine-3-carboxylate
CID 12922289
dimethyl 7-(piperidin-3-ylmethyl)-7-azabicyclo[2.2.1]heptane-2,3-dicarboxylate;hydrochloride
CID 120854231
4-phenylmethoxy-1-[[(3R)-piperidin-3-yl]methyl]piperidine
CID 95895392
methyl (2S)-5-oxo-1-[[(3S)-piperidin-3-yl]methyl]pyrrolidine-2-carboxylate
CID 129495138
methyl 5-oxo-1-(piperidin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 121208947

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate (CID 120848400) is methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate is COC(=O)[C@@H]1CN(CC2CCCNC2)C[C@H]1c1ccccc1.
What is the InChIKey of methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate?
The InChIKey is MXXROKZQZKYZSN-MWSTZMHHSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-22-18(21)17-13-20(11-14-6-5-9-19-10-14)12-16(17)15-7-3-2-4-8-15/h2-4,7-8,14,16-17,19H,5-6,9-13H2,1H3/t14?,16-,17+/m0/s1.
What are the key properties of methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate?
methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R)-4-phenyl-1-(piperidin-3-ylmethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 120848400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).