benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate

C15H17NO5 — CID 172907939

IUPACbenzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate
SMILESO=C1OC[C@@]2(CO)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H17NO5/c17-9-15-8-16(6-12(15)13(18)21-10-15)14(19)20-7-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-,15-/m0/s1
InChIKeyQUXZYESOXJNXBU-WFASDCNBSA-N
MW291.30 g/mol
LogP0.79
Rot. Bonds3

About benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate

benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate (PubChem CID 172907939) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Namebenzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate
PubChem CID172907939
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Namebenzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate
SMILESO=C1OC[C@@]2(CO)CN(C(=O)OCc3ccccc3)C[C@@H]12
InChIInChI=1S/C15H17NO5/c17-9-15-8-16(6-12(15)13(18)21-10-15)14(19)20-7-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-,15-/m0/s1
InChIKeyQUXZYESOXJNXBU-WFASDCNBSA-N
XLogP0.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S,4S)-3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 101067345
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (1R,5R)-7-oxo-6-oxa-3-azabicyclo[3.2.0]heptane-3-carboxylate
CID 102264136
3-(hydroxymethyl)-1-phenylmethoxycarbonylazetidine-3-carboxylic acid
CID 68530600
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 3,3-difluoro-5-methoxypiperidine-1-carboxylate
CID 177327029
benzyl (1R,5R)-6-(hydroxymethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 98299558
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
benzyl 1-ethenyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 142882665

Frequently Asked Questions

What is the IUPAC name of benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate (CID 172907939) is benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate is O=C1OC[C@@]2(CO)CN(C(=O)OCc3ccccc3)C[C@@H]12.
What is the InChIKey of benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate?
The InChIKey is QUXZYESOXJNXBU-WFASDCNBSA-N. The full InChI is InChI=1S/C15H17NO5/c17-9-15-8-16(6-12(15)13(18)21-10-15)14(19)20-7-11-4-2-1-3-5-11/h1-5,12,17H,6-10H2/t12-,15-/m0/s1.
What are the key properties of benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate?
benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate has a molecular weight of 291.30 g/mol, XLogP of 0.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3aS,6aR)-6a-(hydroxymethyl)-3-oxo-1,3a,4,6-tetrahydrofuro[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 172907939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).