tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate

C17H27N3O2 — CID 124679381

IUPACtert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H](c1ccccc1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-19-15(13-7-5-4-6-8-13)14-9-11-18-12-10-14/h4-8,14-15,18-19H,9-12H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyDBZTXAVXHJSXNW-OAHLLOKOSA-N
MW305.42 g/mol
LogP2.76
Rot. Bonds4

About tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate

tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate (PubChem CID 124679381) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
PubChem CID124679381
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Nametert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate
SMILESCC(C)(C)OC(=O)NN[C@H](c1ccccc1)C1CCNCC1
InChIInChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-19-15(13-7-5-4-6-8-13)14-9-11-18-12-10-14/h4-8,14-15,18-19H,9-12H2,1-3H3,(H,20,21)/t15-/m1/s1
InChIKeyDBZTXAVXHJSXNW-OAHLLOKOSA-N
XLogP2.76
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate 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 N-[[cyclopropyl-(4-fluorophenyl)methyl]amino]carbamate
CID 107237014
tert-butyl N-[[(4-tert-butylphenyl)-cyclopropylmethyl]amino]carbamate
CID 134538959
tert-butyl N-[[(4-chlorophenyl)-cyclopropylmethyl]amino]carbamate
CID 107236987
tert-butyl N-(1-piperidin-4-ylethylamino)carbamate
CID 130856094
tert-butyl N-[[cyclopropyl(thiophen-2-yl)methyl]amino]carbamate
CID 107237123
tert-butyl N-[azetidin-2-yl(phenyl)methyl]carbamate
CID 20795477
tert-butyl N-[(1R)-2-[(2-methyl-1-piperidin-4-ylpropyl)amino]-1-phenylethyl]carbamate
CID 69313098
tert-butyl N-(1-phenylbutylamino)carbamate
CID 107236962
tert-butyl formate;phenyl(piperidin-4-yl)methanol
CID 174757388
tert-butyl N-[(3,3,3-trifluoro-1-phenylpropyl)amino]carbamate
CID 107236907
tert-butyl N-[3-(1-piperidin-4-ylethoxy)phenyl]carbamate
CID 68568376
1-cyclopropyl-1-phenyl-N-(piperidin-4-ylmethyl)methanamine
CID 79707917

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate (CID 124679381) is tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate is CC(C)(C)OC(=O)NN[C@H](c1ccccc1)C1CCNCC1.
What is the InChIKey of tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate?
The InChIKey is DBZTXAVXHJSXNW-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-17(2,3)22-16(21)20-19-15(13-7-5-4-6-8-13)14-9-11-18-12-10-14/h4-8,14-15,18-19H,9-12H2,1-3H3,(H,20,21)/t15-/m1/s1.
What are the key properties of tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate?
tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate has a molecular weight of 305.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(S)-phenyl(piperidin-4-yl)methyl]amino]carbamate is sourced from PubChem (CID 124679381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).