benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate

C27H38N2O6 — CID 147588110

IUPACbenzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C27H38N2O6/c1-32-23-19-33-13-7-22(23)15-21-16-24-27(17-21,8-14-34-24)25(30)28-9-11-29(12-10-28)26(31)35-18-20-5-3-2-4-6-20/h2-6,21-24H,7-19H2,1H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyFXTCONNEHOIGPY-XMPCBSOPSA-N
MW486.61 g/mol
LogP3.09
Rot. Bonds6

About benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate

benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate (PubChem CID 147588110) has the molecular formula C27H38N2O6 and a molecular weight of 486.61 g/mol. Its IUPAC name is benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate
PubChem CID147588110
Molecular FormulaC27H38N2O6
Molecular Weight486.61 g/mol
Exact Mass486.27
IUPAC Namebenzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate
SMILESCO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1
InChIInChI=1S/C27H38N2O6/c1-32-23-19-33-13-7-22(23)15-21-16-24-27(17-21,8-14-34-24)25(30)28-9-11-29(12-10-28)26(31)35-18-20-5-3-2-4-6-20/h2-6,21-24H,7-19H2,1H3/t21-,22-,23-,24-,27-/m1/s1
InChIKeyFXTCONNEHOIGPY-XMPCBSOPSA-N
XLogP3.09
TPSA77.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.61
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate with MolForge

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Related Compounds

[(3aS,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[7-(trifluoromethyl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 152820014
[(3aS,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridin-6-yl]methanone
CID 159338756
(3-methylphenyl)methyl (3aR,5S,6aR)-5-[(3-methoxyoxan-4-yl)methyl]-3a-[3-(trifluoromethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 161156399
benzyl 4-(oxolan-3-ylmethyl)piperazine-1-carboxylate
CID 71858020
benzyl (5S)-4-hydroxy-5-methoxyazepane-1-carboxylate
CID 118230308
benzyl 4-(oxiran-2-yl)piperidine-1-carboxylate;ethane
CID 145307834
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
4-O-benzyl 1-O-[2-(oxan-4-yloxy)ethyl] piperazine-1,4-dicarboxylate
CID 58495785
benzyl (3aS,7aS)-3a-bromo-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine-5-carboxylate
CID 155929864
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966
[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-yl]-[4-[6-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 71768832

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate?
The IUPAC name of benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate (CID 147588110) is benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate?
The canonical SMILES for benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate is CO[C@@H]1COCC[C@@H]1C[C@@H]1C[C@H]2OCC[C@@]2(C(=O)N2CCN(C(=O)OCc3ccccc3)CC2)C1.
What is the InChIKey of benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate?
The InChIKey is FXTCONNEHOIGPY-XMPCBSOPSA-N. The full InChI is InChI=1S/C27H38N2O6/c1-32-23-19-33-13-7-22(23)15-21-16-24-27(17-21,8-14-34-24)25(30)28-9-11-29(12-10-28)26(31)35-18-20-5-3-2-4-6-20/h2-6,21-24H,7-19H2,1H3/t21-,22-,23-,24-,27-/m1/s1.
What are the key properties of benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate?
benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate has a molecular weight of 486.61 g/mol, XLogP of 3.09, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(3aS,5S,6aR)-5-[[(3S,4S)-3-methoxyoxan-4-yl]methyl]-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3a-carbonyl]piperazine-1-carboxylate is sourced from PubChem (CID 147588110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).