(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid

C18H25NO4 — CID 67333470

IUPAC(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-10-14(13-8-6-5-7-9-13)18(4,12-19)15(20)21/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyHNPPRKQJWPXNIO-RDTXWAMCSA-N
MW319.40 g/mol
LogP3.50
Rot. Bonds2

About (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid

(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid (PubChem CID 67333470) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
PubChem CID67333470
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@](C)(C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-10-14(13-8-6-5-7-9-13)18(4,12-19)15(20)21/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18-/m1/s1
InChIKeyHNPPRKQJWPXNIO-RDTXWAMCSA-N
XLogP3.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[[(1R)-1-phenylethyl]amino]piperidine-3-carboxylic acid
CID 123683787
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl 4-(benzylamino)-3,3-dimethylpiperidine-1-carboxylate
CID 68939802
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
tert-butyl 3,3-difluoro-4-(3-nitrophenyl)piperidine-1-carboxylate
CID 170624555
tert-butyl 2-(2-phenylcyclohexyl)-2,7-diazaspiro[3.5]nonane-7-carboxylate
CID 167141572
tert-butyl (4R)-3,3-dimethyl-4-[[(1R)-1-phenylethyl]amino]piperidine-1-carboxylate
CID 86707892
tert-butyl (4R,5S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 123675174
(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
CID 90919805
3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 91755185
tert-butyl 4-(2-phenylpiperidin-1-yl)piperidine-1-carboxylate
CID 10759909

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid (CID 67333470) is (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](c2ccccc2)[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
The InChIKey is HNPPRKQJWPXNIO-RDTXWAMCSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(2,3)23-16(22)19-11-10-14(13-8-6-5-7-9-13)18(4,12-19)15(20)21/h5-9,14H,10-12H2,1-4H3,(H,20,21)/t14-,18-/m1/s1.
What are the key properties of (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid?
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid is sourced from PubChem (CID 67333470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).