2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid

C12H15NO6 — CID 22094676

IUPAC2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)OCC1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H15NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2,(H,13,18)(H,14,15)(H,16,17)
InChIKeyAYNFSBJKRIMMBW-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.92
Rot. Bonds6

About 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid

2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid (PubChem CID 22094676) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid.

Molecular Properties

Compound Name2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
PubChem CID22094676
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid
SMILESO=C(O)CC(NC(=O)OCC1=CCCC=C1)C(=O)O
InChIInChI=1S/C12H15NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2,(H,13,18)(H,14,15)(H,16,17)
InChIKeyAYNFSBJKRIMMBW-UHFFFAOYSA-N
XLogP0.92
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

cyclohexa-1,5-dien-1-ylmethyl N-(2-methylpropyl)carbamate
CID 155132308
(2S)-2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-3-(2-oxo-1,3-dihydroindol-3-yl)propanoic acid
CID 70319472
cyclohexa-1,5-dien-1-ylmethyl (2S)-3-methoxy-2-(propan-2-yloxycarbonylamino)propanoate
CID 144572286
cyclohexa-1,5-dien-1-ylmethyl N-benzylcarbamate;molecular hydrogen
CID 156740517
cyclohexa-1,5-dien-1-ylmethyl (2S)-2-(methylamino)-4-oxopentanoate
CID 145192095
methyl 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)-2-diethoxyphosphorylacetate
CID 123720732
cyclohexa-1,5-dien-1-ylmethyl 1-(hydroxymethyl)cyclopropane-1-carboxylate
CID 143746438
cyclohexa-1,5-dien-1-ylmethyl 3-methanethioyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;molecular hydrogen
CID 144576425
cyclohexa-1,5-dien-1-ylmethyl N-[4-[benzyl(prop-1-en-2-yl)amino]-3-methyl-1-phenylbutan-2-yl]carbamate
CID 144763143
cyclohexa-1,5-dien-1-ylmethyl formate;5-methoxy-4-(methylamino)-5-oxopentanoic acid
CID 143874753
2-(propoxycarbonylamino)butanedioic acid
CID 142164460
(2R)-2-(prop-2-ynoxycarbonylamino)butanedioic acid
CID 146286791

Frequently Asked Questions

What is the IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid?
The IUPAC name of 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid (CID 22094676) is 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid.
What is the SMILES notation for 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid?
The canonical SMILES for 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid is O=C(O)CC(NC(=O)OCC1=CCCC=C1)C(=O)O.
What is the InChIKey of 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid?
The InChIKey is AYNFSBJKRIMMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c14-10(15)6-9(11(16)17)13-12(18)19-7-8-4-2-1-3-5-8/h2,4-5,9H,1,3,6-7H2,(H,13,18)(H,14,15)(H,16,17).
What are the key properties of 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid?
2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid has a molecular weight of 269.25 g/mol, XLogP of 0.92, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclohexa-1,5-dien-1-ylmethoxycarbonylamino)butanedioic acid is sourced from PubChem (CID 22094676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).