tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid

C21H30N2O3 — CID 68746357

IUPACtert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid
SMILESC=C(C)CN1C(=O)[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C21H30N2O3/c1-14(2)13-22-15(3)17(16-10-8-7-9-11-16)12-18(19(22)24)23(20(25)26)21(4,5)6/h7-11,15,17-18H,1,12-13H2,2-6H3,(H,25,26)/t15-,17-,18+/m1/s1
InChIKeyLVIZYYNHQICXOC-NXHRZFHOSA-N
MW358.48 g/mol
LogP4.11
Rot. Bonds4

About tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid

tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid (PubChem CID 68746357) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid
PubChem CID68746357
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nametert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid
SMILESC=C(C)CN1C(=O)[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C21H30N2O3/c1-14(2)13-22-15(3)17(16-10-8-7-9-11-16)12-18(19(22)24)23(20(25)26)21(4,5)6/h7-11,15,17-18H,1,12-13H2,2-6H3,(H,25,26)/t15-,17-,18+/m1/s1
InChIKeyLVIZYYNHQICXOC-NXHRZFHOSA-N
XLogP4.11
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid (CID 68746357) is tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid is C=C(C)CN1C(=O)[C@@H](N(C(=O)O)C(C)(C)C)C[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid?
The InChIKey is LVIZYYNHQICXOC-NXHRZFHOSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-14(2)13-22-15(3)17(16-10-8-7-9-11-16)12-18(19(22)24)23(20(25)26)21(4,5)6/h7-11,15,17-18H,1,12-13H2,2-6H3,(H,25,26)/t15-,17-,18+/m1/s1.
What are the key properties of tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid?
tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid has a molecular weight of 358.48 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3S,5S,6R)-6-methyl-1-(2-methylprop-2-enyl)-2-oxo-5-phenylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 68746357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).