2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid

C16H23N3O4 — CID 95735597

IUPAC2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-12-5-4-8-19(10-12)13-9-11(14(20)21)6-7-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyJHLTWDMPGNWSKT-LBPRGKRZSA-N
MW321.38 g/mol
LogP2.27
Rot. Bonds3

About 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid

2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid (PubChem CID 95735597) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
PubChem CID95735597
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(C(=O)O)ccn2)C1
InChIInChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-12-5-4-8-19(10-12)13-9-11(14(20)21)6-7-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1
InChIKeyJHLTWDMPGNWSKT-LBPRGKRZSA-N
XLogP2.27
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid with MolForge

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Related Compounds

tert-butyl N-[1-(4-amino-2-pyridinyl)piperidin-3-yl]carbamate
CID 91811841
2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid
CID 91811778
tert-butyl N-[1-(4-methyl-2-pyridinyl)pyrrolidin-3-yl]carbamate
CID 18667607
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
tert-butyl N-[1-(6-tert-butylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 126849999
tert-butyl N-[(3R)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408081
tert-butyl N-[(3R)-1-[6-(cyclopropylamino)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 86331531
tert-butyl N-[(3S)-1-(5-bromo-4-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 169408080
tert-butyl N-[1-(6-methyl-2-pyridinyl)piperidin-3-yl]carbamate
CID 133482310
tert-butyl N-[1-[6-(difluoromethyl)pyrimidin-4-yl]piperidin-3-yl]carbamate
CID 126850026
tert-butyl N-[(3R)-1-[6-(benzhydrylideneamino)pyridazin-3-yl]piperidin-3-yl]carbamate
CID 172624106
tert-butyl N-[(3S)-1-(6-bromo-2-pyridinyl)piperidin-3-yl]carbamate
CID 86318359

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid (CID 95735597) is 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCN(c2cc(C(=O)O)ccn2)C1.
What is the InChIKey of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid?
The InChIKey is JHLTWDMPGNWSKT-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-16(2,3)23-15(22)18-12-5-4-8-19(10-12)13-9-11(14(20)21)6-7-17-13/h6-7,9,12H,4-5,8,10H2,1-3H3,(H,18,22)(H,20,21)/t12-/m0/s1.
What are the key properties of 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid?
2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid has a molecular weight of 321.38 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95735597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).