(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

C11H16N2O5 — CID 58566074

IUPAC(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCOC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H16N2O5/c1-18-11(17)12-7-4-2-6-3-5-8(10(15)16)13(6)9(7)14/h6-8H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-,7-,8-/m0/s1
InChIKeyIIVLIBRSSDRKPW-FXQIFTODSA-N
MW256.26 g/mol
LogP-0.05
Rot. Bonds2

About (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid

(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 58566074) has the molecular formula C11H16N2O5 and a molecular weight of 256.26 g/mol. Its IUPAC name is (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID58566074
Molecular FormulaC11H16N2O5
Molecular Weight256.26 g/mol
Exact Mass256.11
IUPAC Name(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCOC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O
InChIInChI=1S/C11H16N2O5/c1-18-11(17)12-7-4-2-6-3-5-8(10(15)16)13(6)9(7)14/h6-8H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-,7-,8-/m0/s1
InChIKeyIIVLIBRSSDRKPW-FXQIFTODSA-N
XLogP-0.05
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 5-0.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 58566074) is (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is COC(=O)N[C@H]1CC[C@H]2CC[C@@H](C(=O)O)N2C1=O.
What is the InChIKey of (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is IIVLIBRSSDRKPW-FXQIFTODSA-N. The full InChI is InChI=1S/C11H16N2O5/c1-18-11(17)12-7-4-2-6-3-5-8(10(15)16)13(6)9(7)14/h6-8H,2-5H2,1H3,(H,12,17)(H,15,16)/t6-,7-,8-/m0/s1.
What are the key properties of (3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(3S,6S,8aS)-6-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 256.26 g/mol, XLogP of -0.05, 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-(methoxycarbonylamino)-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 58566074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).