benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate

C19H28N2O2 — CID 97169068

IUPACbenzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CCCNC2CC2)C1
InChIInChI=1S/C19H28N2O2/c22-19(23-15-17-6-2-1-3-7-17)21-13-5-9-16(14-21)8-4-12-20-18-10-11-18/h1-3,6-7,16,18,20H,4-5,8-15H2/t16-/m0/s1
InChIKeyGBPMGDJKFRNYDN-INIZCTEOSA-N
MW316.44 g/mol
LogP3.57
Rot. Bonds7

About benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate

benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate (PubChem CID 97169068) has the molecular formula C19H28N2O2 and a molecular weight of 316.44 g/mol. Its IUPAC name is benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
PubChem CID97169068
Molecular FormulaC19H28N2O2
Molecular Weight316.44 g/mol
Exact Mass316.22
IUPAC Namebenzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCC[C@H](CCCNC2CC2)C1
InChIInChI=1S/C19H28N2O2/c22-19(23-15-17-6-2-1-3-7-17)21-13-5-9-16(14-21)8-4-12-20-18-10-11-18/h1-3,6-7,16,18,20H,4-5,8-15H2/t16-/m0/s1
InChIKeyGBPMGDJKFRNYDN-INIZCTEOSA-N
XLogP3.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-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

benzyl (3R)-3-(3-chloropropyl)piperidine-1-carboxylate
CID 97166701
benzyl (3R)-3-(3-bromopropyl)piperidine-1-carboxylate
CID 97170477
benzyl 3-(2-aminoethylamino)piperidine-1-carboxylate;dihydrochloride
CID 68753675
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (2S)-2-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate
CID 97169075
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
(1-phenylmethoxycarbonylpiperidin-3-yl)methanesulfonic acid
CID 54551842
benzyl (3R)-3-(cyanomethyl)piperidine-1-carboxylate
CID 177327268
benzyl 3-[(trifluoromethylamino)methyl]piperidine-1-carboxylate
CID 71648887
benzyl 3-(ethenoxymethyl)piperidine-1-carboxylate
CID 118182040

Frequently Asked Questions

What is the IUPAC name of benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate (CID 97169068) is benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CCC[C@H](CCCNC2CC2)C1.
What is the InChIKey of benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate?
The InChIKey is GBPMGDJKFRNYDN-INIZCTEOSA-N. The full InChI is InChI=1S/C19H28N2O2/c22-19(23-15-17-6-2-1-3-7-17)21-13-5-9-16(14-21)8-4-12-20-18-10-11-18/h1-3,6-7,16,18,20H,4-5,8-15H2/t16-/m0/s1.
What are the key properties of benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate?
benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate has a molecular weight of 316.44 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S)-3-[3-(cyclopropylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 97169068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).