(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid

C14H21NO5 — CID 142528616

IUPAC(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CCOC2C1C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-9-6-4-5-7-19-11(9)10(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9-,10?,11?/m0/s1
InChIKeyJLOZMRQHPHVGRC-WHXUTIOJSA-N
MW283.32 g/mol
LogP1.65
Rot. Bonds1

About (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid

(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid (PubChem CID 142528616) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid.

Molecular Properties

Compound Name(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
PubChem CID142528616
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Name(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CC=CCOC2C1C(=O)O
InChIInChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-9-6-4-5-7-19-11(9)10(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9-,10?,11?/m0/s1
InChIKeyJLOZMRQHPHVGRC-WHXUTIOJSA-N
XLogP1.65
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The IUPAC name of (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid (CID 142528616) is (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid.
What is the SMILES notation for (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The canonical SMILES for (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid is CC(C)(C)OC(=O)N1C[C@@H]2CC=CCOC2C1C(=O)O.
What is the InChIKey of (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
The InChIKey is JLOZMRQHPHVGRC-WHXUTIOJSA-N. The full InChI is InChI=1S/C14H21NO5/c1-14(2,3)20-13(18)15-8-9-6-4-5-7-19-11(9)10(15)12(16)17/h4-5,9-11H,6-8H2,1-3H3,(H,16,17)/t9-,10?,11?/m0/s1.
What are the key properties of (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid?
(5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid has a molecular weight of 283.32 g/mol, XLogP of 1.65, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2,5,5a,6,8,8a-hexahydrooxepino[2,3-c]pyrrole-8-carboxylic acid is sourced from PubChem (CID 142528616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).