4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid

C12H19NO3 — CID 77006068

IUPAC4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOC2CCCC21
InChIInChI=1S/C12H19NO3/c1-9(7-12(14)15)8-13-5-6-16-11-4-2-3-10(11)13/h7,10-11H,2-6,8H2,1H3,(H,14,15)
InChIKeyDMLPGMJDBFEISB-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.27
Rot. Bonds3

About 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid

4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid (PubChem CID 77006068) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid.

Molecular Properties

Compound Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid
PubChem CID77006068
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid
SMILESCC(=CC(=O)O)CN1CCOC2CCCC21
InChIInChI=1S/C12H19NO3/c1-9(7-12(14)15)8-13-5-6-16-11-4-2-3-10(11)13/h7,10-11H,2-6,8H2,1H3,(H,14,15)
InChIKeyDMLPGMJDBFEISB-UHFFFAOYSA-N
XLogP1.27
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)butan-2-one
CID 62039938
4-[2-(azetidin-3-ylidene)propyl]-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 116679805
ethyl 2-[(4aR,8aS)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]acetate
CID 124670169
2-[(4aR,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-N-[(3R)-2-methyl-4-oxopentan-3-yl]acetamide
CID 100896865
4-(3-ethylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 77006511
4-(2-ethylazepan-1-yl)-3-methylbut-2-enoic acid
CID 104690512
4-(3-carbamoylmorpholin-4-yl)-3-methylbut-2-enoic acid
CID 83095808
4-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-3-methylbut-2-enoic acid
CID 104967856
methyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-bromopropanoate
CID 81100260
ethyl 3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)propanoate
CID 61370843
3-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-2-cyclopropyl-2-(methylamino)propanamide
CID 63909581
(4aR,7aS)-4-(2,2-difluoroethyl)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine
CID 131038084

Frequently Asked Questions

What is the IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid?
The IUPAC name of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid (CID 77006068) is 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid.
What is the SMILES notation for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid?
The canonical SMILES for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid is CC(=CC(=O)O)CN1CCOC2CCCC21.
What is the InChIKey of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid?
The InChIKey is DMLPGMJDBFEISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-9(7-12(14)15)8-13-5-6-16-11-4-2-3-10(11)13/h7,10-11H,2-6,8H2,1H3,(H,14,15).
What are the key properties of 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid?
4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid has a molecular weight of 225.29 g/mol, XLogP of 1.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-3-methylbut-2-enoic acid is sourced from PubChem (CID 77006068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).