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

C12H18N2O5 — CID 135001855

IUPAC(6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCOC(=O)N[C@@H]1C(=O)N2C(C(=O)O)CC[C@@H]2CC1C
InChIInChI=1S/C12H18N2O5/c1-6-5-7-3-4-8(11(16)17)14(7)10(15)9(6)13-12(18)19-2/h6-9H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6?,7-,8?,9+/m1/s1
InChIKeyDHRGGHHUNXSBIF-VBSAPZBBSA-N
MW270.28 g/mol
LogP0.19
Rot. Bonds2

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

(6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (PubChem CID 135001855) has the molecular formula C12H18N2O5 and a molecular weight of 270.28 g/mol. Its IUPAC name is (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.

Molecular Properties

Compound Name(6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
PubChem CID135001855
Molecular FormulaC12H18N2O5
Molecular Weight270.28 g/mol
Exact Mass270.12
IUPAC Name(6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
SMILESCOC(=O)N[C@@H]1C(=O)N2C(C(=O)O)CC[C@@H]2CC1C
InChIInChI=1S/C12H18N2O5/c1-6-5-7-3-4-8(11(16)17)14(7)10(15)9(6)13-12(18)19-2/h6-9H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6?,7-,8?,9+/m1/s1
InChIKeyDHRGGHHUNXSBIF-VBSAPZBBSA-N
XLogP0.19
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The IUPAC name of (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid (CID 135001855) is (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid.
What is the SMILES notation for (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The canonical SMILES for (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is COC(=O)N[C@@H]1C(=O)N2C(C(=O)O)CC[C@@H]2CC1C.
What is the InChIKey of (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
The InChIKey is DHRGGHHUNXSBIF-VBSAPZBBSA-N. The full InChI is InChI=1S/C12H18N2O5/c1-6-5-7-3-4-8(11(16)17)14(7)10(15)9(6)13-12(18)19-2/h6-9H,3-5H2,1-2H3,(H,13,18)(H,16,17)/t6?,7-,8?,9+/m1/s1.
What are the key properties of (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid?
(6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid has a molecular weight of 270.28 g/mol, XLogP of 0.19, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,8aR)-6-(methoxycarbonylamino)-7-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid is sourced from PubChem (CID 135001855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).