benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane

C27H39NO5 — CID 145477119

IUPACbenzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane
SMILESCC.CC.CC.O=C1CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C21H21NO5.3C2H6/c23-17-14-26-20-18(25-12-15-7-3-1-4-8-15)11-22(19(17)20)21(24)27-13-16-9-5-2-6-10-16;3*1-2/h1-10,18-20H,11-14H2;3*1-2H3/t18?,19?,20-;;;/m1.../s1
InChIKeyHUQDVMJCFBIANS-LARVMAOYSA-N
MW457.61 g/mol
LogP5.64
Rot. Bonds5

About benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane

benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane (PubChem CID 145477119) has the molecular formula C27H39NO5 and a molecular weight of 457.61 g/mol. Its IUPAC name is benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane.

Molecular Properties

Compound Namebenzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane
PubChem CID145477119
Molecular FormulaC27H39NO5
Molecular Weight457.61 g/mol
Exact Mass457.28
IUPAC Namebenzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane
SMILESCC.CC.CC.O=C1CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)C12
InChIInChI=1S/C21H21NO5.3C2H6/c23-17-14-26-20-18(25-12-15-7-3-1-4-8-15)11-22(19(17)20)21(24)27-13-16-9-5-2-6-10-16;3*1-2/h1-10,18-20H,11-14H2;3*1-2H3/t18?,19?,20-;;;/m1.../s1
InChIKeyHUQDVMJCFBIANS-LARVMAOYSA-N
XLogP5.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.61
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-benzyl (2R)-pyrrolidine-1,2-dicarboxylate
CID 76335671
2-O-[(3R,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 76317472
5-O-benzyl 4-O-methyl (4S)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 391521
(3aS,6S,6aS)-6-Fluoro-3-oxo-hexahydro-furo[3,2-b]pyrrole-4-carboxylic acid benzyl ester
CID 57551895
benzyl (3aS,6S)-6-fluoro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 70319872
5-Benzyl 4-methyl 2,2-dimethyltetrahydro-5H-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 496482
tert-butyl (4S)-4-[(1S,2S)-3-methoxy-3-oxo-1,2-bis(phenylmethoxy)propyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
CID 134833628
benzyl (3aR,5S,6aR)-2-oxo-5-phenylselanylcarbonyl-3a,5,6,6a-tetrahydro-3H-furo[3,2-b]pyrrole-4-carboxylate
CID 134842125
tert-butyl (4S)-2,2-dimethyl-4-[(2Z)-2-[(4S,5R)-2-oxo-4-phenylmethoxy-6,8-dioxabicyclo[3.2.1]octan-3-ylidene]ethyl]-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-5-carboxylate
CID 134969915
5-O-benzyl 4-O-methyl (3aR,4S,6aS)-2,2-dimethyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrole-4,5-dicarboxylate
CID 10914634
3-O-benzyl-N-benzyloxycarbonyl-2,5-dideoxy-2,5-imino-D-lyxose
CID 14523424
1-O-benzyl 2-O-methyl (2S,4R)-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]pyrrolidine-1,2-dicarboxylate
CID 16756738

Frequently Asked Questions

What is the IUPAC name of benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane?
The IUPAC name of benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane (CID 145477119) is benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane.
What is the SMILES notation for benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane?
The canonical SMILES for benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane is CC.CC.CC.O=C1CO[C@@H]2C(OCc3ccccc3)CN(C(=O)OCc3ccccc3)C12.
What is the InChIKey of benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane?
The InChIKey is HUQDVMJCFBIANS-LARVMAOYSA-N. The full InChI is InChI=1S/C21H21NO5.3C2H6/c23-17-14-26-20-18(25-12-15-7-3-1-4-8-15)11-22(19(17)20)21(24)27-13-16-9-5-2-6-10-16;3*1-2/h1-10,18-20H,11-14H2;3*1-2H3/t18?,19?,20-;;;/m1.../s1.
What are the key properties of benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane?
benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane has a molecular weight of 457.61 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6aS)-3-oxo-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate;ethane is sourced from PubChem (CID 145477119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).