methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

C17H22N2O3 — CID 11312695

IUPACmethyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](N[C@H](C)c1ccccc1)C2
InChIInChI=1S/C17H22N2O3/c1-12(13-7-4-3-5-8-13)18-14-11-17(16(21)22-2)9-6-10-19(17)15(14)20/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3/t12-,14-,17-/m1/s1
InChIKeyFRLNYEBEWZQQAP-SUYBPPKGSA-N
MW302.37 g/mol
LogP1.64
Rot. Bonds4

About methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate

methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (PubChem CID 11312695) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.

Molecular Properties

Compound Namemethyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
PubChem CID11312695
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Namemethyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate
SMILESCOC(=O)[C@]12CCCN1C(=O)[C@H](N[C@H](C)c1ccccc1)C2
InChIInChI=1S/C17H22N2O3/c1-12(13-7-4-3-5-8-13)18-14-11-17(16(21)22-2)9-6-10-19(17)15(14)20/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3/t12-,14-,17-/m1/s1
InChIKeyFRLNYEBEWZQQAP-SUYBPPKGSA-N
XLogP1.64
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The IUPAC name of methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate (CID 11312695) is methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate.
What is the SMILES notation for methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The canonical SMILES for methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is COC(=O)[C@]12CCCN1C(=O)[C@H](N[C@H](C)c1ccccc1)C2.
What is the InChIKey of methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
The InChIKey is FRLNYEBEWZQQAP-SUYBPPKGSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-12(13-7-4-3-5-8-13)18-14-11-17(16(21)22-2)9-6-10-19(17)15(14)20/h3-5,7-8,12,14,18H,6,9-11H2,1-2H3/t12-,14-,17-/m1/s1.
What are the key properties of methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate?
methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6R,8R)-5-oxo-6-[[(1R)-1-phenylethyl]amino]-2,3,6,7-tetrahydro-1H-pyrrolizine-8-carboxylate is sourced from PubChem (CID 11312695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).