methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate

C10H15NO4 — CID 11106703

IUPACmethyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCN2C(=O)[C@]1(C)O
InChIInChI=1S/C10H15NO4/c1-10(14)7(8(12)15-2)6-4-3-5-11(6)9(10)13/h6-7,14H,3-5H2,1-2H3/t6-,7-,10+/m0/s1
InChIKeyKECCMAKMZHOZHK-MHYGZLNHSA-N
MW213.23 g/mol
LogP-0.47
Rot. Bonds1

About methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate

methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate (PubChem CID 11106703) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
PubChem CID11106703
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate
SMILESCOC(=O)[C@@H]1[C@@H]2CCCN2C(=O)[C@]1(C)O
InChIInChI=1S/C10H15NO4/c1-10(14)7(8(12)15-2)6-4-3-5-11(6)9(10)13/h6-7,14H,3-5H2,1-2H3/t6-,7-,10+/m0/s1
InChIKeyKECCMAKMZHOZHK-MHYGZLNHSA-N
XLogP-0.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The IUPAC name of methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate (CID 11106703) is methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The canonical SMILES for methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate is COC(=O)[C@@H]1[C@@H]2CCCN2C(=O)[C@]1(C)O.
What is the InChIKey of methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
The InChIKey is KECCMAKMZHOZHK-MHYGZLNHSA-N. The full InChI is InChI=1S/C10H15NO4/c1-10(14)7(8(12)15-2)6-4-3-5-11(6)9(10)13/h6-7,14H,3-5H2,1-2H3/t6-,7-,10+/m0/s1.
What are the key properties of methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate?
methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,8S)-2-hydroxy-2-methyl-3-oxo-5,6,7,8-tetrahydro-1H-pyrrolizine-1-carboxylate is sourced from PubChem (CID 11106703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).