tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

C18H26N2O2 — CID 68899427

IUPACtert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC2C1CNCc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(14)16(20)11-19-10-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15?,16?/m1/s1
InChIKeyRUYIGKBRKSAMDJ-QQFBHYJXSA-N
MW302.42 g/mol
LogP3.03
Rot. Bonds4

About tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 68899427) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID68899427
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H]2CC2C1CNCc1ccccc1
InChIInChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(14)16(20)11-19-10-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15?,16?/m1/s1
InChIKeyRUYIGKBRKSAMDJ-QQFBHYJXSA-N
XLogP3.03
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl (1R,2S)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 169118534
tert-butyl 2-[(benzylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 174824073
tert-butyl (1R,4R,5S)-5-(benzylamino)-2-azabicyclo[2.2.1]heptane-2-carboxylate
CID 86330913
tert-butyl (1R,2R,5S)-2-(bromomethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 135396643
benzyl (2S,5R)-2-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 58908385
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl (2R)-4-(benzylcarbamoyl)-2-methylpyrrolidine-1-carboxylate
CID 67435670
tert-butyl (1R,2S,5S)-2-[[(1S,2R)-2-phenylcyclopropyl]carbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 90019884
(1S,2R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
CID 122533004
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
1-O-tert-butyl 2-O-methyl (2S,4S)-4-(2-oxo-2-phenylmethoxyethyl)pyrrolidine-1,2-dicarboxylate
CID 58303419

Frequently Asked Questions

What is the IUPAC name of tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 68899427) is tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C[C@H]2CC2C1CNCc1ccccc1.
What is the InChIKey of tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is RUYIGKBRKSAMDJ-QQFBHYJXSA-N. The full InChI is InChI=1S/C18H26N2O2/c1-18(2,3)22-17(21)20-12-14-9-15(14)16(20)11-19-10-13-7-5-4-6-8-13/h4-8,14-16,19H,9-12H2,1-3H3/t14-,15?,16?/m1/s1.
What are the key properties of tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 302.42 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (5S)-2-[(benzylamino)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 68899427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).