methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate

C9H13NO2 — CID 177327153

IUPACmethyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
SMILESCOC(=O)C(N)C1=CCCC=C1
InChIInChI=1S/C9H13NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h3,5-6,8H,2,4,10H2,1H3
InChIKeyNYFWWIGNDQTFEG-UHFFFAOYSA-N
MW167.21 g/mol
LogP0.76
Rot. Bonds2

About methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate

methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate (PubChem CID 177327153) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
PubChem CID177327153
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Namemethyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate
SMILESCOC(=O)C(N)C1=CCCC=C1
InChIInChI=1S/C9H13NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h3,5-6,8H,2,4,10H2,1H3
InChIKeyNYFWWIGNDQTFEG-UHFFFAOYSA-N
XLogP0.76
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(1S,3R)-3-methylcyclohexyl]methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate;propane
CID 145335688
[(2S)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl] acetate
CID 155071152
(2R)-2-cyclohexa-1,5-dien-1-yl-2-hydroxyacetic acid
CID 57236627
methyl N-(1-cyclohexa-1,5-dien-1-yl-4-hydroxybutyl)carbamate
CID 123869670
methyl (2E)-2-cyclohexa-1,5-dien-1-yl-2-hydrazinylideneacetate
CID 170005054
(2S)-2-aminopropanoic acid;cyclohexa-1,5-diene-1-carbaldehyde
CID 18641861
(1R)-1-cyclohexa-1,5-dien-1-yl-N-methylethanamine
CID 145106210
1-cyclohexa-1,5-dien-1-yl-N-methylethanamine
CID 142152612
2-(3-methylbutan-2-yl)cyclohexa-1,3-diene
CID 143730073
2-cyclohexa-1,5-dien-1-ylpropan-2-yl 2-methylpropanoate
CID 144560855
N-(2-cyclohexa-1,5-dien-1-yl-2-hydroxyethyl)methanesulfonamide
CID 173292448
methyl (2S)-2-amino-2-(3,6-dichloro-2-fluorophenyl)acetate
CID 131503024

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
The IUPAC name of methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate (CID 177327153) is methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate.
What is the SMILES notation for methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
The canonical SMILES for methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate is COC(=O)C(N)C1=CCCC=C1.
What is the InChIKey of methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
The InChIKey is NYFWWIGNDQTFEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h3,5-6,8H,2,4,10H2,1H3.
What are the key properties of methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate?
methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate has a molecular weight of 167.21 g/mol, XLogP of 0.76, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclohexa-1,5-dien-1-ylacetate is sourced from PubChem (CID 177327153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).