(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

C18H25NO4 — CID 15485548

IUPAC(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCC(C)(C)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)14-9-10-19(15(11-14)16(20)21)17(22)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyQKRQWDFTLMGSMS-LSDHHAIUSA-N
MW319.40 g/mol
LogP3.53
Rot. Bonds3

About (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid

(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (PubChem CID 15485548) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
PubChem CID15485548
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
SMILESCC(C)(C)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1
InChIInChI=1S/C18H25NO4/c1-18(2,3)14-9-10-19(15(11-14)16(20)21)17(22)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyQKRQWDFTLMGSMS-LSDHHAIUSA-N
XLogP3.53
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-ethyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 45043186
benzyl (1R,5S)-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 129389012
1-[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]azetidine-2-carboxylic acid
CID 14499798
(2R,4S)-1-phenylmethoxycarbonylpyrrolidine-2,4-dicarboxylic acid
CID 18391508
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
benzyl (2R)-2-acetylpiperidine-1-carboxylate
CID 89477385
2-O-benzyl 1-O-tert-butyl (2R)-azetidine-1,2-dicarboxylate
CID 150439110
(2S,3R)-3-phenyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 102266655
(2S,4R)-1-phenylmethoxycarbonyl-4-propylpyrrolidine-2-carboxylic acid
CID 22802136
(2R,4S)-4-acetyloxy-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 18391514
4-(3-chloropropylcarbamoylamino)-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid
CID 18792967
benzyl (2R)-2-ethynylazetidine-1-carboxylate
CID 157287353

Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The IUPAC name of (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid (CID 15485548) is (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid.
What is the SMILES notation for (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The canonical SMILES for (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is CC(C)(C)[C@H]1CCN(C(=O)OCc2ccccc2)[C@@H](C(=O)O)C1.
What is the InChIKey of (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
The InChIKey is QKRQWDFTLMGSMS-LSDHHAIUSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(2,3)14-9-10-19(15(11-14)16(20)21)17(22)23-12-13-7-5-4-6-8-13/h4-8,14-15H,9-12H2,1-3H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid?
(2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid has a molecular weight of 319.40 g/mol, XLogP of 3.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-tert-butyl-1-phenylmethoxycarbonylpiperidine-2-carboxylic acid is sourced from PubChem (CID 15485548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).