methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C14H20N2O2 — CID 63382595

IUPACmethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cccc(CN)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)13-6-3-7-16(13)10-12-5-2-4-11(8-12)9-15/h2,4-5,8,13H,3,6-7,9-10,15H2,1H3
InChIKeyHEFYXTRMPKGBPD-UHFFFAOYSA-N
MW248.33 g/mol
LogP1.28
Rot. Bonds4

About methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate

methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 63382595) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID63382595
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Namemethyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)C1CCCN1Cc1cccc(CN)c1
InChIInChI=1S/C14H20N2O2/c1-18-14(17)13-6-3-7-16(13)10-12-5-2-4-11(8-12)9-15/h2,4-5,8,13H,3,6-7,9-10,15H2,1H3
InChIKeyHEFYXTRMPKGBPD-UHFFFAOYSA-N
XLogP1.28
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 1-benzylpyrrolidine-2-carboxylate
CID 562947
methyl 1-[(3-methoxycarbonylphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027103
methyl 1-benzylpiperidine-2-carboxylate
CID 10443988
methyl 1-[(2-amino-4-pyridinyl)methyl]pyrrolidine-2-carboxylate
CID 62471193
methyl 1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 115279194
methyl (2R)-1-[(3-nitrophenyl)methyl]piperidine-2-carboxylate
CID 79833827
methyl 1-[(4-bromophenyl)methyl]pyrrolidine-2-carboxylate
CID 62028427
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
methyl (2S)-1-(furan-2-ylmethyl)pyrrolidine-2-carboxylate
CID 26343664
ethyl (2R)-1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 791469
ethyl 1-[(3-methylphenyl)methyl]piperidine-2-carboxylate
CID 2837990
tert-butyl (2R)-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 80709993

Frequently Asked Questions

What is the IUPAC name of methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 63382595) is methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COC(=O)C1CCCN1Cc1cccc(CN)c1.
What is the InChIKey of methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is HEFYXTRMPKGBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-18-14(17)13-6-3-7-16(13)10-12-5-2-4-11(8-12)9-15/h2,4-5,8,13H,3,6-7,9-10,15H2,1H3.
What are the key properties of methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 248.33 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[3-(aminomethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 63382595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).