(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate

C12H15N2O4- — CID 26601141

IUPAC(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)[O-])c1cccnc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-5-4-6-13-7-8/h4-7,9H,1-3H3,(H,14,17)(H,15,16)/p-1/t9-/m0/s1
InChIKeyZHXKLUQXXPIZQU-VIFPVBQESA-M
MW251.26 g/mol
LogP0.40
Rot. Bonds3

About (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate (PubChem CID 26601141) has the molecular formula C12H15N2O4- and a molecular weight of 251.26 g/mol. Its IUPAC name is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate.

Molecular Properties

Compound Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
PubChem CID26601141
Molecular FormulaC12H15N2O4-
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate
SMILESCC(C)(C)OC(=O)N[C@H](C(=O)[O-])c1cccnc1
InChIInChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-5-4-6-13-7-8/h4-7,9H,1-3H3,(H,14,17)(H,15,16)/p-1/t9-/m0/s1
InChIKeyZHXKLUQXXPIZQU-VIFPVBQESA-M
XLogP0.40
TPSA91.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetic acid
CID 26601142
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoic acid
CID 2761784
tert-butyl N-[(1R)-2-nitro-1-pyridin-3-ylethyl]carbamate
CID 101396596
ethyl (2R,3R)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-pyridin-3-ylpropanoate
CID 125452807
tert-butyl N-[(2S)-1-[cyclopropyl-[(1R)-1-pyridin-3-ylethyl]amino]-1-oxopropan-2-yl]carbamate
CID 95293877
tert-butyl N-[(4S)-4-hydroxy-4-pyridin-3-ylbutyl]carbamate
CID 164578067
tert-butyl N-[2-(1-pyridin-3-ylethylamino)cyclopentyl]carbamate
CID 107243829
tert-butyl N-[(1S)-2-[4-[cyano(pyridin-3-yl)methyl]piperidin-1-yl]-2-oxo-1-phenylethyl]carbamate
CID 22853652
tert-butyl 2-bromo-2-pyridin-3-ylacetate
CID 19746660
tert-butyl N-(2-pyridin-3-ylcyclopropyl)carbamate
CID 78057434
lithium 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(5-methyl-2-pyridinyl)acetate
CID 153368014
methyl N-[(1R)-1-pyridin-3-ylethyl]carbamate
CID 130621848

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate?
The IUPAC name of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate (CID 26601141) is (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate.
What is the SMILES notation for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate?
The canonical SMILES for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate is CC(C)(C)OC(=O)N[C@H](C(=O)[O-])c1cccnc1.
What is the InChIKey of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate?
The InChIKey is ZHXKLUQXXPIZQU-VIFPVBQESA-M. The full InChI is InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-5-4-6-13-7-8/h4-7,9H,1-3H3,(H,14,17)(H,15,16)/p-1/t9-/m0/s1.
What are the key properties of (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate?
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate has a molecular weight of 251.26 g/mol, XLogP of 0.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-3-ylacetate is sourced from PubChem (CID 26601141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).