benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate

C15H17NO2 — CID 102036672

IUPACbenzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC[C@H]2C=CCN21
InChIInChI=1S/C15H17NO2/c17-15(18-11-12-5-2-1-3-6-12)14-9-8-13-7-4-10-16(13)14/h1-7,13-14H,8-11H2/t13-,14+/m1/s1
InChIKeyJWWJKNATKPUERY-KGLIPLIRSA-N
MW243.31 g/mol
LogP2.13
Rot. Bonds3

About benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate

benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate (PubChem CID 102036672) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
PubChem CID102036672
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Namebenzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate
SMILESO=C(OCc1ccccc1)[C@@H]1CC[C@H]2C=CCN21
InChIInChI=1S/C15H17NO2/c17-15(18-11-12-5-2-1-3-6-12)14-9-8-13-7-4-10-16(13)14/h1-7,13-14H,8-11H2/t13-,14+/m1/s1
InChIKeyJWWJKNATKPUERY-KGLIPLIRSA-N
XLogP2.13
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-O,5-O-dibenzyl 1-O-tert-butyl pyrrolidine-1,2,5-tricarboxylate
CID 134230843
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
dibenzyl 1-benzylazetidine-2,4-dicarboxylate
CID 14654391
dibenzyl bicyclo[2.2.2]octane-2,3-dicarboxylate
CID 90715861
1-O-benzyl 2-O,5-O-diethyl pyrrolidine-1,2,5-tricarboxylate
CID 135148581
1-O-benzyl 2-O,5-O-diethyl (2S,5R)-pyrrolidine-1,2,5-tricarboxylate
CID 126495779
(2S)-2-phenylmethoxycarbonylpiperidine-1-carboxylic acid
CID 68786469
benzyl (5R)-6-benzoyl-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
CID 66871197
(5R)-2-oxo-5-phenylmethoxycarbonylpyrrolidine-1-carboxylic acid
CID 156766666
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-benzyl-4-oxoazetidine-2-carboxylate
CID 14759715
benzyl (2R)-1-(aminomethyl)piperidine-2-carboxylate;hydrochloride
CID 170991850

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The IUPAC name of benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate (CID 102036672) is benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate.
What is the SMILES notation for benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The canonical SMILES for benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate is O=C(OCc1ccccc1)[C@@H]1CC[C@H]2C=CCN21.
What is the InChIKey of benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
The InChIKey is JWWJKNATKPUERY-KGLIPLIRSA-N. The full InChI is InChI=1S/C15H17NO2/c17-15(18-11-12-5-2-1-3-6-12)14-9-8-13-7-4-10-16(13)14/h1-7,13-14H,8-11H2/t13-,14+/m1/s1.
What are the key properties of benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate?
benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate has a molecular weight of 243.31 g/mol, XLogP of 2.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3S,8S)-2,3,5,8-tetrahydro-1H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 102036672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).