(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid

C27H31NO6 — CID 67006746

IUPAC(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C27H31NO6/c1-19-15-27(24(30)31,26(2,3)4)22(23(29)33-17-20-11-7-5-8-12-20)28(16-19)25(32)34-18-21-13-9-6-10-14-21/h5-14,22H,1,15-18H2,2-4H3,(H,30,31)/t22-,27+/m1/s1
InChIKeyQHEBBZQCURNNAA-AMGIVPHBSA-N
MW465.55 g/mol
LogP4.81
Rot. Bonds6

About (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid

(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid (PubChem CID 67006746) has the molecular formula C27H31NO6 and a molecular weight of 465.55 g/mol. Its IUPAC name is (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
PubChem CID67006746
Molecular FormulaC27H31NO6
Molecular Weight465.55 g/mol
Exact Mass465.22
IUPAC Name(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1
InChIInChI=1S/C27H31NO6/c1-19-15-27(24(30)31,26(2,3)4)22(23(29)33-17-20-11-7-5-8-12-20)28(16-19)25(32)34-18-21-13-9-6-10-14-21/h5-14,22H,1,15-18H2,2-4H3,(H,30,31)/t22-,27+/m1/s1
InChIKeyQHEBBZQCURNNAA-AMGIVPHBSA-N
XLogP4.81
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.55
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O,2-O-dibenzyl 3-O-butyl (2S,3S)-5-methylidenepiperidine-1,2,3-tricarboxylate
CID 70340717
3-tert-butyl-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 91090343
(2R)-2-tert-butyl-3-methyl-4-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68861934
2-O-benzyl 1-O-tert-butyl 3,3-dimethoxyazetidine-1,2-dicarboxylate
CID 146598261
2-O-benzyl 3-O-tert-butyl (3S,3aS,6aR)-3a,6a-diamino-3,4,5,6-tetrahydro-1H-cyclopenta[c]pyrrole-2,3-dicarboxylate
CID 70314406
(3R)-3-methyl-4-methylidene-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 68862416
1-[(3S,4R)-4-methyl-1,2-bis(phenylmethoxycarbonyl)pyrrolidin-3-yl]cyclopropane-1-carboxylic acid
CID 150120130
1-O-benzyl 2-O-tert-butyl piperidine-1,2-dicarboxylate
CID 3340153
2-O-benzyl 1-O-tert-butyl (2S)-4-oxopyrrolidine-1,2-dicarboxylate
CID 10958148
1-O-benzyl 2-O-tert-butyl 3-oxopyrrolidine-1,2-dicarboxylate
CID 118865465
1-O-benzyl 2-O-methyl 3-formyl-3-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 139490475
3-tert-butyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 135241816

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The IUPAC name of (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid (CID 67006746) is (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The canonical SMILES for (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid is C=C1CN(C(=O)OCc2ccccc2)[C@H](C(=O)OCc2ccccc2)[C@@](C(=O)O)(C(C)(C)C)C1.
What is the InChIKey of (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
The InChIKey is QHEBBZQCURNNAA-AMGIVPHBSA-N. The full InChI is InChI=1S/C27H31NO6/c1-19-15-27(24(30)31,26(2,3)4)22(23(29)33-17-20-11-7-5-8-12-20)28(16-19)25(32)34-18-21-13-9-6-10-14-21/h5-14,22H,1,15-18H2,2-4H3,(H,30,31)/t22-,27+/m1/s1.
What are the key properties of (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid?
(2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid has a molecular weight of 465.55 g/mol, XLogP of 4.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-tert-butyl-5-methylidene-1,2-bis(phenylmethoxycarbonyl)piperidine-3-carboxylic acid is sourced from PubChem (CID 67006746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).