(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C14H22N2O5 — CID 11109295

IUPAC(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-9-6-4-8-5-7-10(12(18)19)16(8)11(9)17/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8-,9-,10-/m0/s1
InChIKeyTUKCETWDNUERKW-GUBZILKMSA-N
MW298.34 g/mol
LogP1.12
Rot. Bonds2

About (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 11109295) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID11109295
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-9-6-4-8-5-7-10(12(18)19)16(8)11(9)17/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8-,9-,10-/m0/s1
InChIKeyTUKCETWDNUERKW-GUBZILKMSA-N
XLogP1.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 11109295) is (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is TUKCETWDNUERKW-GUBZILKMSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-14(2,3)21-13(20)15-9-6-4-8-5-7-10(12(18)19)16(8)11(9)17/h8-10H,4-7H2,1-3H3,(H,15,20)(H,18,19)/t8-,9-,10-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 298.34 g/mol, XLogP of 1.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,8aS)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 11109295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).