2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid

C14H18N2O4S — CID 115285427

IUPAC2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(NC(=O)N1CCOC2CCCC21)c1cccs1
InChIInChI=1S/C14H18N2O4S/c17-13(18)12(11-5-2-8-21-11)15-14(19)16-6-7-20-10-4-1-3-9(10)16/h2,5,8-10,12H,1,3-4,6-7H2,(H,15,19)(H,17,18)
InChIKeyCLXWDMQGTXXUEW-UHFFFAOYSA-N
MW310.38 g/mol
LogP1.84
Rot. Bonds3

About 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid

2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid (PubChem CID 115285427) has the molecular formula C14H18N2O4S and a molecular weight of 310.38 g/mol. Its IUPAC name is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
PubChem CID115285427
Molecular FormulaC14H18N2O4S
Molecular Weight310.38 g/mol
Exact Mass310.10
IUPAC Name2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid
SMILESO=C(O)C(NC(=O)N1CCOC2CCCC21)c1cccs1
InChIInChI=1S/C14H18N2O4S/c17-13(18)12(11-5-2-8-21-11)15-14(19)16-6-7-20-10-4-1-3-9(10)16/h2,5,8-10,12H,1,3-4,6-7H2,(H,15,19)(H,17,18)
InChIKeyCLXWDMQGTXXUEW-UHFFFAOYSA-N
XLogP1.84
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid with MolForge

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Related Compounds

2-[(2-methoxycarbonylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285222
2-[[(2S,6R)-2,6-dimethylpiperidine-1-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 104968052
(2R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-methylbutanoic acid
CID 79010113
(2R)-2-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carbonylamino)propanoic acid
CID 78974785
(2S,3R)-2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-3-hydroxybutanoic acid
CID 104966101
2-[(4-cyclopropylpiperazine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285319
2-(oxane-2-carbonylamino)-2-thiophen-2-ylacetic acid
CID 115284229
2-[(2,2-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285515
N-phenyl-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4-carboxamide
CID 110314561
2-[[2-(hydroxymethyl)-5-methylmorpholine-4-carbonyl]amino]-2-thiophen-2-ylacetic acid
CID 115285671
2-[(2-cyclobutylacetyl)amino]-2-thiophen-2-ylacetic acid
CID 103162098
2-[(3,4-dimethylpyrrolidine-1-carbonyl)amino]-2-thiophen-2-ylacetic acid
CID 115285633

Frequently Asked Questions

What is the IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid?
The IUPAC name of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid (CID 115285427) is 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid.
What is the SMILES notation for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid?
The canonical SMILES for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid is O=C(O)C(NC(=O)N1CCOC2CCCC21)c1cccs1.
What is the InChIKey of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid?
The InChIKey is CLXWDMQGTXXUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O4S/c17-13(18)12(11-5-2-8-21-11)15-14(19)16-6-7-20-10-4-1-3-9(10)16/h2,5,8-10,12H,1,3-4,6-7H2,(H,15,19)(H,17,18).
What are the key properties of 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid?
2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid has a molecular weight of 310.38 g/mol, XLogP of 1.84, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazine-4-carbonylamino)-2-thiophen-2-ylacetic acid is sourced from PubChem (CID 115285427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).