4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid

C17H24N2O4 — CID 118691421

IUPAC4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C2CCNCC2C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-12-6-4-5-11(9-12)13-7-8-18-10-14(13)15(20)21/h4-6,9,13-14,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyADOFYSPOUYZJAF-UHFFFAOYSA-N
MW320.39 g/mol
LogP2.81
Rot. Bonds3

About 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid

4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid (PubChem CID 118691421) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
PubChem CID118691421
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC Name4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)Nc1cccc(C2CCNCC2C(=O)O)c1
InChIInChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-12-6-4-5-11(9-12)13-7-8-18-10-14(13)15(20)21/h4-6,9,13-14,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21)
InChIKeyADOFYSPOUYZJAF-UHFFFAOYSA-N
XLogP2.81
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[3-[(2R)-azetidin-2-yl]phenyl]carbamate
CID 130632560
tert-butyl N-[3-[[(3R,4S)-3-methylpiperidin-4-yl]amino]phenyl]carbamate
CID 68959408
(3R,4R)-3-[3-[[3-[(3R,4R)-4-carboxypiperidin-3-yl]phenyl]carbamoylamino]phenyl]piperidine-4-carboxylic acid
CID 176684689
tert-butyl N-[3-(piperidin-4-ylamino)phenyl]carbamate
CID 68961364
tert-butyl N-[3-(1-piperidin-4-ylethoxy)phenyl]carbamate
CID 68568376
(3R,4R)-3-[3-[(3-methoxyazetidine-1-carbonyl)amino]phenyl]piperidine-4-carboxylic acid
CID 176684728
(3R,4R)-3-[3-[(1-methyltriazol-4-yl)methylamino]phenyl]piperidine-4-carboxylic acid
CID 176684676
methyl 4-(3-methoxyphenyl)piperidine-3-carboxylate;hydrochloride
CID 91798826
tert-butyl N-[3-[1-(2-fluoro-2-methylpropyl)piperidin-4-yl]phenyl]carbamate
CID 118998315
3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]prop-2-enoic acid
CID 72524578
tert-butyl N-(3-sulfanylphenyl)carbamate
CID 11436060
tert-butyl N-(2-pyrrolidin-3-ylphenyl)carbamate
CID 83902120

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The IUPAC name of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid (CID 118691421) is 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The canonical SMILES for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid is CC(C)(C)OC(=O)Nc1cccc(C2CCNCC2C(=O)O)c1.
What is the InChIKey of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
The InChIKey is ADOFYSPOUYZJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2,3)23-16(22)19-12-6-4-5-11(9-12)13-7-8-18-10-14(13)15(20)21/h4-6,9,13-14,18H,7-8,10H2,1-3H3,(H,19,22)(H,20,21).
What are the key properties of 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid?
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid has a molecular weight of 320.39 g/mol, XLogP of 2.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 118691421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).