benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate

C15H19NO2 — CID 54008213

IUPACbenzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C[C@@H]2CCCN2C1
InChIInChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)13-9-14-7-4-8-16(14)10-13/h1-3,5-6,13-14H,4,7-11H2/t13?,14-/m0/s1
InChIKeyKQKIKWMDTVAEBZ-KZUDCZAMSA-N
MW245.32 g/mol
LogP2.21
Rot. Bonds3

About benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate

benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate (PubChem CID 54008213) has the molecular formula C15H19NO2 and a molecular weight of 245.32 g/mol. Its IUPAC name is benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate.

Molecular Properties

Compound Namebenzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
PubChem CID54008213
Molecular FormulaC15H19NO2
Molecular Weight245.32 g/mol
Exact Mass245.14
IUPAC Namebenzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate
SMILESO=C(OCc1ccccc1)C1C[C@@H]2CCCN2C1
InChIInChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)13-9-14-7-4-8-16(14)10-13/h1-3,5-6,13-14H,4,7-11H2/t13?,14-/m0/s1
InChIKeyKQKIKWMDTVAEBZ-KZUDCZAMSA-N
XLogP2.21
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 9972080
(3S,6aS)-3-Allyl-2-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 44351104
(3aS,6R)-6-Allyl-4-hexyl-5-oxo-hexahydro-pyrrolo[3,2-b]pyrrole-1-carboxylic acid benzyl ester
CID 73352827
2(3H)-Furanone, dihydro-4-phenyl-3-(1-pyrrolidinylmethyl)-
CID 3062963
[(1R,8R)-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-1-yl]methyl benzoate
CID 171344592
benzyl (3aR,6aR)-2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 10989054
benzyl 2-oxo-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 13944377
Dimethyl 2-(1-phenylmethoxycarbonylpyrrolidin-2-yl)butanedioate
CID 14122096
1-O-benzyl 3-O-methyl 5-(fluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 67034734
benzyl (3S,4R,8R)-3-fluoro-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3,5,6,7,8-hexahydro-1H-pyrrolizin-4-ium-2-carboxylate
CID 91444569
Methyl 5,5-difluoro-7-(phenylmethoxymethyl)-7-azabicyclo[2.2.1]heptane-2-carboxylate
CID 123522585
O7-benzyl O5-ethyl (5R)-2,2-difluoro-7-azabicyclo[2.2.1]heptane-5,7-dicarboxylate
CID 131734835

Frequently Asked Questions

What is the IUPAC name of benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate?
The IUPAC name of benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate (CID 54008213) is benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate.
What is the SMILES notation for benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate?
The canonical SMILES for benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate is O=C(OCc1ccccc1)C1C[C@@H]2CCCN2C1.
What is the InChIKey of benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate?
The InChIKey is KQKIKWMDTVAEBZ-KZUDCZAMSA-N. The full InChI is InChI=1S/C15H19NO2/c17-15(18-11-12-5-2-1-3-6-12)13-9-14-7-4-8-16(14)10-13/h1-3,5-6,13-14H,4,7-11H2/t13?,14-/m0/s1.
What are the key properties of benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate?
benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate has a molecular weight of 245.32 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (8S)-2,3,5,6,7,8-hexahydro-1H-pyrrolizine-2-carboxylate is sourced from PubChem (CID 54008213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).