tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate

C16H22N2O3 — CID 91293938

IUPACtert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(NCc2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyFHCPIENCXDRKPN-UHFFFAOYSA-N
MW290.36 g/mol
LogP1.96
Rot. Bonds3

About tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate

tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate (PubChem CID 91293938) has the molecular formula C16H22N2O3 and a molecular weight of 290.36 g/mol. Its IUPAC name is tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
PubChem CID91293938
Molecular FormulaC16H22N2O3
Molecular Weight290.36 g/mol
Exact Mass290.16
IUPAC Nametert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)C(NCc2ccccc2)C1
InChIInChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3
InChIKeyFHCPIENCXDRKPN-UHFFFAOYSA-N
XLogP1.96
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
tert-butyl 3-(1-benzylpyridin-1-ium-4-yl)azetidine-1-carboxylate
CID 67517849
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
tert-butyl 3-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 131111060
tert-butyl (3R,4S)-4-(benzylamino)-3-propan-2-yloxypiperidine-1-carboxylate
CID 86648684
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl (5R)-3-(benzylamino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 146439320
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3-(phenylmethoxyamino)azetidine-1-carboxylate
CID 82709692

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate (CID 91293938) is tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)C(NCc2ccccc2)C1.
What is the InChIKey of tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate?
The InChIKey is FHCPIENCXDRKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O3/c1-16(2,3)21-15(20)18-10-13(14(19)11-18)17-9-12-7-5-4-6-8-12/h4-8,13,17H,9-11H2,1-3H3.
What are the key properties of tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate?
tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate has a molecular weight of 290.36 g/mol, XLogP of 1.96, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(benzylamino)-4-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 91293938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).