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

C19H27NO4 — CID 90919805

IUPAC(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H27NO4/c1-5-19(16(21)22)11-12-20(17(23)24-18(2,3)4)13-15(19)14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22)/t15-,19-/m0/s1
InChIKeyPZHDJJOKVFADBT-KXBFYZLASA-N
MW333.43 g/mol
LogP3.89
Rot. Bonds3

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

(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid (PubChem CID 90919805) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
PubChem CID90919805
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Name(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid
SMILESCC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1
InChIInChI=1S/C19H27NO4/c1-5-19(16(21)22)11-12-20(17(23)24-18(2,3)4)13-15(19)14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22)/t15-,19-/m0/s1
InChIKeyPZHDJJOKVFADBT-KXBFYZLASA-N
XLogP3.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S,4S)-3-(3,4-dichlorophenyl)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 91012008
(3R,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(3-methylthiophen-2-yl)piperidine-4-carboxylic acid
CID 91521095
3-amino-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 84809861
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl 9-phenyl-1,7-diazaspiro[4.4]nonane-7-carboxylate
CID 135741413
tert-butyl (5R,9S)-1-oxo-9-phenyl-2,7-diazaspiro[4.4]nonane-7-carboxylate
CID 124518790
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
tert-butyl (1R,6S)-6-phenyl-7-oxa-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 124746123
tert-butyl 3,4-dihydroxy-4-phenylpiperidine-1-carboxylate
CID 20870871
tert-butyl (4R,5S)-2-methyl-1-oxo-4-phenyl-2,9-diazaspiro[4.5]decane-9-carboxylate
CID 123675174

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid?
The IUPAC name of (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid (CID 90919805) is (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid?
The canonical SMILES for (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid is CC[C@]1(C(=O)O)CCN(C(=O)OC(C)(C)C)C[C@H]1c1ccccc1.
What is the InChIKey of (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid?
The InChIKey is PZHDJJOKVFADBT-KXBFYZLASA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-19(16(21)22)11-12-20(17(23)24-18(2,3)4)13-15(19)14-9-7-6-8-10-14/h6-10,15H,5,11-13H2,1-4H3,(H,21,22)/t15-,19-/m0/s1.
What are the key properties of (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid?
(3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid has a molecular weight of 333.43 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-4-carboxylic acid is sourced from PubChem (CID 90919805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).