(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid

C14H23NO4 — CID 86314284

IUPAC(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m1/s1
InChIKeyJSILKJJKWZCJME-CQSZACIVSA-N
MW269.34 g/mol
LogP2.66
Rot. Bonds3

About (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid

(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid (PubChem CID 86314284) has the molecular formula C14H23NO4 and a molecular weight of 269.34 g/mol. Its IUPAC name is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
PubChem CID86314284
Molecular FormulaC14H23NO4
Molecular Weight269.34 g/mol
Exact Mass269.16
IUPAC Name(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid
SMILESC=CC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H23NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m1/s1
InChIKeyJSILKJJKWZCJME-CQSZACIVSA-N
XLogP2.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 3-O-methyl 3-prop-2-enylpiperidine-1,3-dicarboxylate
CID 67479344
3-(chloromethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 121003905
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(2,2,2-trifluoroethyl)piperidine-3-carboxylic acid
CID 79422861
(3S)-3-(cyclopropylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 97159085
3-(3-chloro-2-methylprop-2-enyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 106439385
3-(cyclobutylmethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 79422859
3-(2-methylbutyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 63132149
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-pent-4-enylpyrrolidine-3-carboxylic acid
CID 79426257
3-but-3-enyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 155822655
tert-butyl 3-but-3-enyl-3-hydroxypiperidine-1-carboxylate
CID 71762891
(3S)-1-(4-methylpiperazine-1-carbonyl)-3-prop-2-enylpiperidine-3-carboxylic acid
CID 97120677
tert-butyl 3-ethenyl-3-methylpiperidine-1-carboxylate
CID 123836479

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid (CID 86314284) is (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid is C=CC[C@@]1(C(=O)O)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
The InChIKey is JSILKJJKWZCJME-CQSZACIVSA-N. The full InChI is InChI=1S/C14H23NO4/c1-5-7-14(11(16)17)8-6-9-15(10-14)12(18)19-13(2,3)4/h5H,1,6-10H2,2-4H3,(H,16,17)/t14-/m1/s1.
What are the key properties of (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid?
(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid has a molecular weight of 269.34 g/mol, XLogP of 2.66, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpiperidine-3-carboxylic acid is sourced from PubChem (CID 86314284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).