1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid

C11H17NO6 — CID 19986920

IUPAC1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1(C(=O)O)CC1
InChIInChI=1S/C11H17NO6/c1-10(2,3)18-9(17)12-6(7(13)14)11(4-5-11)8(15)16/h6H,4-5H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyMZCKLMWSGNQABN-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.83
Rot. Bonds4

About 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid

1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid (PubChem CID 19986920) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
PubChem CID19986920
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid
SMILESCC(C)(C)OC(=O)NC(C(=O)O)C1(C(=O)O)CC1
InChIInChI=1S/C11H17NO6/c1-10(2,3)18-9(17)12-6(7(13)14)11(4-5-11)8(15)16/h6H,4-5H2,1-3H3,(H,12,17)(H,13,14)(H,15,16)
InChIKeyMZCKLMWSGNQABN-UHFFFAOYSA-N
XLogP0.83
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(1-fluoroethenyl)cyclopentyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 88980683
(2R)-2-(1-methylcyclohexyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 67052824
2-cuban-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 154723642
(2R)-2-(1-bicyclo[2.2.1]heptanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 124585575
(2S)-2-(1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11738405
2-(4-ethyloxan-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11231522
2-(2-hydroxy-2-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 22250556
2-[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]propanoic acid
CID 168742763
(2S)-2-[(3R,5S)-3,5-dihydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11450683
bicyclo[1.1.1]pentane-1-carbaldehyde;2-(1-bicyclo[1.1.1]pentanyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 160675288
2-(3,5-dimethyl-1-adamantyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 23596412
(2S)-2-[(5S,7R)-3-hydroxy-1-adamantyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 11267340

Frequently Asked Questions

What is the IUPAC name of 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid (CID 19986920) is 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid is CC(C)(C)OC(=O)NC(C(=O)O)C1(C(=O)O)CC1.
What is the InChIKey of 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid?
The InChIKey is MZCKLMWSGNQABN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-10(2,3)18-9(17)12-6(7(13)14)11(4-5-11)8(15)16/h6H,4-5H2,1-3H3,(H,12,17)(H,13,14)(H,15,16).
What are the key properties of 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid?
1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid has a molecular weight of 259.26 g/mol, XLogP of 0.83, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[carboxy-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 19986920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).