tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate

C20H34ClNO6 — CID 58247477

IUPACtert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate
SMILESCOC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C)[C@@H]21
InChIInChI=1S/C20H34ClNO6/c1-12(2)8-13(9-15(23)28-19(3,4)5)18(24)22-10-14(21)16-17(22)20(25-6,26-7)11-27-16/h12-14,16-17H,8-11H2,1-7H3/t13-,14-,16-,17+/m1/s1
InChIKeyVSQKHBNPOVBVKM-SRABZTEZSA-N
MW419.95 g/mol
LogP2.59
Rot. Bonds7

About tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate

tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate (PubChem CID 58247477) has the molecular formula C20H34ClNO6 and a molecular weight of 419.95 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate
PubChem CID58247477
Molecular FormulaC20H34ClNO6
Molecular Weight419.95 g/mol
Exact Mass419.21
IUPAC Nametert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate
SMILESCOC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C)[C@@H]21
InChIInChI=1S/C20H34ClNO6/c1-12(2)8-13(9-15(23)28-19(3,4)5)18(24)22-10-14(21)16-17(22)20(25-6,26-7)11-27-16/h12-14,16-17H,8-11H2,1-7H3/t13-,14-,16-,17+/m1/s1
InChIKeyVSQKHBNPOVBVKM-SRABZTEZSA-N
XLogP2.59
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.95
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate with MolForge

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Related Compounds

tert-butyl (3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;tert-butyl (3aS,6R,6aS)-6-chloro-3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 158975266
tert-butyl (3aS,6R,6aR)-3,3-dimethoxy-6-methyl-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 70228766
tert-butyl 6-hydroxy-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 76563440
(3aS,6S)-4-[(2S)-2-amino-4-methylpentanoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-6-carbonitrile
CID 70229298
tert-butyl (3aS,6S,6aR)-6-[(Z)-N-hydroxy-C-methylcarbonimidoyl]-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate
CID 172984117
1-[4-methyl-2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pentanoyl]-4-phenylmethoxypyrrolidine-2-carboxylic acid
CID 142089520
[3,3-dimethoxy-4-[(2-methylpropan-2-yl)oxymethyl]-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-6-yl]methanol
CID 91516241
tert-butyl (3aS,6aS)-3,3-dimethoxy-6-oxo-2,3a,5,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
CID 58149480
tert-butyl (3aS,6S,6aR)-6-ethynyl-3,3-dimethoxy-2,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-4-carboxylate;tert-butyl N-[(1S)-2-[(3aS,6R,6aR)-6-ethynyl-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-1-cyclopentyl-2-oxoethyl]carbamate;(2S)-2-cyclopentyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 167547501
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
tert-butyl (3R)-3-(hydroxymethyl)-5-methylhexanoate
CID 11127679
benzyl (3aS,6aS)-3,3-dimethoxy-6-phenylmethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carboxylate;ethane;ethene
CID 143593793

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate?
The IUPAC name of tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate (CID 58247477) is tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate.
What is the SMILES notation for tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate?
The canonical SMILES for tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate is COC1(OC)CO[C@@H]2[C@H](Cl)CN(C(=O)[C@@H](CC(=O)OC(C)(C)C)CC(C)C)[C@@H]21.
What is the InChIKey of tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate?
The InChIKey is VSQKHBNPOVBVKM-SRABZTEZSA-N. The full InChI is InChI=1S/C20H34ClNO6/c1-12(2)8-13(9-15(23)28-19(3,4)5)18(24)22-10-14(21)16-17(22)20(25-6,26-7)11-27-16/h12-14,16-17H,8-11H2,1-7H3/t13-,14-,16-,17+/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate?
tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate has a molecular weight of 419.95 g/mol, XLogP of 2.59, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(3aS,6R,6aS)-6-chloro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrole-4-carbonyl]-5-methylhexanoate is sourced from PubChem (CID 58247477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).