(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid

C20H26N2O4 — CID 176684740

IUPAC(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
SMILESC#CCNc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O4/c1-5-10-21-15-8-6-7-14(12-15)17-13-22(11-9-16(17)18(23)24)19(25)26-20(2,3)4/h1,6-8,12,16-17,21H,9-11,13H2,2-4H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyVWGOHNXGIRIZPE-SJORKVTESA-N
MW358.44 g/mol
LogP3.16
Rot. Bonds4

About (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid (PubChem CID 176684740) has the molecular formula C20H26N2O4 and a molecular weight of 358.44 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
PubChem CID176684740
Molecular FormulaC20H26N2O4
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid
SMILESC#CCNc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)O)c1
InChIInChI=1S/C20H26N2O4/c1-5-10-21-15-8-6-7-14(12-15)17-13-22(11-9-16(17)18(23)24)19(25)26-20(2,3)4/h1,6-8,12,16-17,21H,9-11,13H2,2-4H3,(H,23,24)/t16-,17+/m1/s1
InChIKeyVWGOHNXGIRIZPE-SJORKVTESA-N
XLogP3.16
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid with MolForge

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Related Compounds

3-[3-[3-(3-methoxyphenyl)-2-oxoimidazolidin-1-yl]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 176684642
(3R,4S)-4-(3-iodophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 46839584
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
(3S,4S)-4-(3-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 51441153
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
4-(3-cyanophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 53398338
tert-butyl (3S,4S)-4-amino-3-(3-methoxyphenyl)piperidine-1-carboxylate
CID 99943446
tert-butyl 4-(3-acetamidophenyl)piperidine-1-carboxylate
CID 22049422
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3,4-dicarboxylic acid
CID 20599053
tert-butyl 3-(anilinomethyl)pyrrolidine-1-carboxylate
CID 85223002
(3S)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 156875278
(3S,4S)-4-[(3-bromophenyl)methylamino]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 51440735

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid (CID 176684740) is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid is C#CCNc1cccc([C@@H]2CN(C(=O)OC(C)(C)C)CC[C@H]2C(=O)O)c1.
What is the InChIKey of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid?
The InChIKey is VWGOHNXGIRIZPE-SJORKVTESA-N. The full InChI is InChI=1S/C20H26N2O4/c1-5-10-21-15-8-6-7-14(12-15)17-13-22(11-9-16(17)18(23)24)19(25)26-20(2,3)4/h1,6-8,12,16-17,21H,9-11,13H2,2-4H3,(H,23,24)/t16-,17+/m1/s1.
What are the key properties of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid?
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid has a molecular weight of 358.44 g/mol, XLogP of 3.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-[3-(prop-2-ynylamino)phenyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 176684740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).