[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate

C19H28N2O4 — CID 97005998

IUPAC[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate
SMILESCOc1cccc([C@@H](OC(=O)[C@@H]2CCCN(C(N)=O)C2)C(C)(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16(13-7-5-9-15(11-13)24-4)25-17(22)14-8-6-10-21(12-14)18(20)23/h5,7,9,11,14,16H,6,8,10,12H2,1-4H3,(H2,20,23)/t14-,16-/m1/s1
InChIKeyDBJVYIOHTHMDKA-GDBMZVCRSA-N
MW348.44 g/mol
LogP3.12
Rot. Bonds4

About [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate

[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate (PubChem CID 97005998) has the molecular formula C19H28N2O4 and a molecular weight of 348.44 g/mol. Its IUPAC name is [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate
PubChem CID97005998
Molecular FormulaC19H28N2O4
Molecular Weight348.44 g/mol
Exact Mass348.20
IUPAC Name[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate
SMILESCOc1cccc([C@@H](OC(=O)[C@@H]2CCCN(C(N)=O)C2)C(C)(C)C)c1
InChIInChI=1S/C19H28N2O4/c1-19(2,3)16(13-7-5-9-15(11-13)24-4)25-17(22)14-8-6-10-21(12-14)18(20)23/h5,7,9,11,14,16H,6,8,10,12H2,1-4H3,(H2,20,23)/t14-,16-/m1/s1
InChIKeyDBJVYIOHTHMDKA-GDBMZVCRSA-N
XLogP3.12
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.44
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] cyclobutanecarboxylate
CID 97005997
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
1-[2-amino-2-(3-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 16788275
N-(2-aminoethyl)-1-[3-(3-methoxyphenyl)butanoyl]piperidine-3-carboxamide
CID 119481601
2-[1-[2-methoxy-2-(3-methoxyphenyl)acetyl]piperidin-3-yl]-2-methylpropanoic acid
CID 154842613
N-(2-aminoethyl)-1-[2-(3-methoxyphenyl)propanoyl]piperidine-3-carboxamide
CID 119479891
1-[3-(1-aminoethyl)piperidin-1-yl]-3-(3-methoxyphenyl)butan-1-one
CID 119595798
1-cyclohexyl-3-(3-methoxyphenyl)butan-1-one
CID 123909157
1-[3-(3-methoxyphenyl)butanoyl]piperidine-4-carboxamide
CID 110675703
(3S)-3-N-tert-butyl-1-N-(3-methoxyphenyl)piperidine-1,3-dicarboxamide
CID 7435243
1-[(3,4-dimethoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 4272809

Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The IUPAC name of [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate (CID 97005998) is [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate.
What is the SMILES notation for [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The canonical SMILES for [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate is COc1cccc([C@@H](OC(=O)[C@@H]2CCCN(C(N)=O)C2)C(C)(C)C)c1.
What is the InChIKey of [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate?
The InChIKey is DBJVYIOHTHMDKA-GDBMZVCRSA-N. The full InChI is InChI=1S/C19H28N2O4/c1-19(2,3)16(13-7-5-9-15(11-13)24-4)25-17(22)14-8-6-10-21(12-14)18(20)23/h5,7,9,11,14,16H,6,8,10,12H2,1-4H3,(H2,20,23)/t14-,16-/m1/s1.
What are the key properties of [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate?
[(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate has a molecular weight of 348.44 g/mol, XLogP of 3.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(3-methoxyphenyl)-2,2-dimethylpropyl] (3R)-1-carbamoylpiperidine-3-carboxylate is sourced from PubChem (CID 97005998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).