methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate

C13H17N3O3 — CID 168659446

IUPACmethyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)15-10-3-2-4-11(6-10)16-8-9(7-14)5-12(16)17/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,18)
InChIKeyZSUQDUGXRFKECA-UHFFFAOYSA-N
MW263.30 g/mol
LogP1.18
Rot. Bonds3

About methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate

methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate (PubChem CID 168659446) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
PubChem CID168659446
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Namemethyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
SMILESCOC(=O)Nc1cccc(N2CC(CN)CC2=O)c1
InChIInChI=1S/C13H17N3O3/c1-19-13(18)15-10-3-2-4-11(6-10)16-8-9(7-14)5-12(16)17/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,18)
InChIKeyZSUQDUGXRFKECA-UHFFFAOYSA-N
XLogP1.18
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]benzoate
CID 83725126
tert-butyl N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168506919
tert-butyl N-[3-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]phenyl]carbamate
CID 168669594
tert-butyl N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate
CID 168659109
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methoxyacetamide
CID 168507417
methyl 1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-5-oxopyrrolidine-3-carboxylate
CID 168692932
N-[4-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]-2-methoxyphenyl]acetamide
CID 168659212
N-[3-[4-(chloromethyl)-2-oxopyrrolidin-1-yl]phenyl]-2-methylpropanamide
CID 168506970
S-[[1-(3-acetamidophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666389
4-(aminomethyl)-1-(3-benzoylphenyl)pyrrolidin-2-one
CID 168661228
2-methoxy-N-[3-(2-oxo-4-sulfanylpyrrolidin-1-yl)phenyl]acetamide
CID 168708498
4-(aminomethyl)-1-(3-ethynylphenyl)pyrrolidin-2-one
CID 168659047

Frequently Asked Questions

What is the IUPAC name of methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The IUPAC name of methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate (CID 168659446) is methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate.
What is the SMILES notation for methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The canonical SMILES for methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate is COC(=O)Nc1cccc(N2CC(CN)CC2=O)c1.
What is the InChIKey of methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
The InChIKey is ZSUQDUGXRFKECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-19-13(18)15-10-3-2-4-11(6-10)16-8-9(7-14)5-12(16)17/h2-4,6,9H,5,7-8,14H2,1H3,(H,15,18).
What are the key properties of methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate?
methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate has a molecular weight of 263.30 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]phenyl]carbamate is sourced from PubChem (CID 168659446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).