tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate

C20H30N2O2 — CID 165142124

IUPACtert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCC1(NC2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)22-13-10-16(21-20(4)11-12-20)14-17(22)15-8-6-5-7-9-15/h5-9,16-17,21H,10-14H2,1-4H3/t16?,17-/m0/s1
InChIKeyWHOLLQAZYGNBDY-DJNXLDHESA-N
MW330.47 g/mol
LogP4.27
Rot. Bonds3

About tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate

tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate (PubChem CID 165142124) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
PubChem CID165142124
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Nametert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate
SMILESCC1(NC2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)CC1
InChIInChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)22-13-10-16(21-20(4)11-12-20)14-17(22)15-8-6-5-7-9-15/h5-9,16-17,21H,10-14H2,1-4H3/t16?,17-/m0/s1
InChIKeyWHOLLQAZYGNBDY-DJNXLDHESA-N
XLogP4.27
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,4R)-4-[(1-methylpyrazol-3-yl)amino]-2-phenylpiperidine-1-carboxylate
CID 170560960
tert-butyl (2R)-4-(2,2-difluoroethylamino)-2-phenylpiperidine-1-carboxylate
CID 175494264
1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylpiperidine-4-carboxylic acid
CID 45073944
tert-butyl (2S,4R)-4-acetyl-2-phenylpiperidine-1-carboxylate
CID 170718409
tert-butyl (2S,4R)-4-(2-hydroxypropan-2-yl)-2-phenylpiperidine-1-carboxylate
CID 170718441
tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R,4S)-4-hydroxy-4-methyl-2-phenylpiperidine-1-carboxylate
CID 131731160
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
tert-butyl 4-(cyanomethyl)-2-phenylpiperidine-1-carboxylate;ethane
CID 144777735
tert-butyl (2S)-2-phenylaziridine-1-carboxylate
CID 11769967
tert-butyl 4-methyl-2-phenylpyrrolidine-1-carboxylate
CID 170718600
tert-butyl 4-amino-2-(3-methylphenyl)piperidine-1-carboxylate
CID 84814848

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate (CID 165142124) is tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate is CC1(NC2CCN(C(=O)OC(C)(C)C)[C@H](c3ccccc3)C2)CC1.
What is the InChIKey of tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate?
The InChIKey is WHOLLQAZYGNBDY-DJNXLDHESA-N. The full InChI is InChI=1S/C20H30N2O2/c1-19(2,3)24-18(23)22-13-10-16(21-20(4)11-12-20)14-17(22)15-8-6-5-7-9-15/h5-9,16-17,21H,10-14H2,1-4H3/t16?,17-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate?
tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate has a molecular weight of 330.47 g/mol, XLogP of 4.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(1-methylcyclopropyl)amino]-2-phenylpiperidine-1-carboxylate is sourced from PubChem (CID 165142124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).