benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

C17H23NO4 — CID 58208605

IUPACbenzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCCC[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C17H23NO4/c1-2-6-13-9-18(15-14(19)11-21-16(13)15)17(20)22-10-12-7-4-3-5-8-12/h3-5,7-8,13-16,19H,2,6,9-11H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyIHBUHWQPFDYFFO-CAOSSQGBSA-N
MW305.37 g/mol
LogP2.18
Rot. Bonds4

About benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate

benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 58208605) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID58208605
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Namebenzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCCC[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]1OC[C@@H]2O
InChIInChI=1S/C17H23NO4/c1-2-6-13-9-18(15-14(19)11-21-16(13)15)17(20)22-10-12-7-4-3-5-8-12/h3-5,7-8,13-16,19H,2,6,9-11H2,1H3/t13-,14-,15+,16+/m0/s1
InChIKeyIHBUHWQPFDYFFO-CAOSSQGBSA-N
XLogP2.18
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate with MolForge

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Related Compounds

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CID 170915415
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CID 22802136
benzyl 4-heptyl-5-hydroxy-1,2-oxazolidine-2-carboxylate
CID 155543608
benzyl 3-(aminomethyl)-2-methylazetidine-1-carboxylate
CID 131028084
benzyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 46939493
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CID 171951286
benzyl (2S,5R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 97112056
benzyl (2R)-5-hydroxy-2-methylpiperidine-1-carboxylate
CID 86724500
benzyl 9-hydroxy-4-oxo-3,7-dioxa-11-azatricyclo[6.3.0.02,6]undecane-11-carboxylate
CID 5125680
benzyl (1S,4S,5S,6S)-5-fluoro-6-methyl-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 134934618
benzyl (1R,4S,5R,6R)-5-bromo-6-hydroxy-2-azabicyclo[2.1.1]hexane-2-carboxylate
CID 53305965
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 58208605) is benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is CCC[C@H]1CN(C(=O)OCc2ccccc2)[C@H]2[C@@H]1OC[C@@H]2O.
What is the InChIKey of benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is IHBUHWQPFDYFFO-CAOSSQGBSA-N. The full InChI is InChI=1S/C17H23NO4/c1-2-6-13-9-18(15-14(19)11-21-16(13)15)17(20)22-10-12-7-4-3-5-8-12/h3-5,7-8,13-16,19H,2,6,9-11H2,1H3/t13-,14-,15+,16+/m0/s1.
What are the key properties of benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate?
benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 305.37 g/mol, XLogP of 2.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,3aR,6S,6aR)-3-hydroxy-6-propyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 58208605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).