benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol

C30H52N2O5 — CID 160524523

IUPACbenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
SMILESC.CO.O=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1.OC1(C2CC2)CCCCNCC1
InChIInChI=1S/C18H25NO3.C10H19NO.CH4O.CH4/c20-17(22-14-15-6-2-1-3-7-15)19-12-5-4-10-18(21,11-13-19)16-8-9-16;12-10(9-3-4-9)5-1-2-7-11-8-6-10;1-2;/h1-3,6-7,16,21H,4-5,8-14H2;9,11-12H,1-8H2;2H,1H3;1H4
InChIKeyQUSFINFFWFRZQF-UHFFFAOYSA-N
MW520.76 g/mol
LogP4.88
Rot. Bonds4

About benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol

benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol (PubChem CID 160524523) has the molecular formula C30H52N2O5 and a molecular weight of 520.76 g/mol. Its IUPAC name is benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol.

Molecular Properties

Compound Namebenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
PubChem CID160524523
Molecular FormulaC30H52N2O5
Molecular Weight520.76 g/mol
Exact Mass520.39
IUPAC Namebenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
SMILESC.CO.O=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1.OC1(C2CC2)CCCCNCC1
InChIInChI=1S/C18H25NO3.C10H19NO.CH4O.CH4/c20-17(22-14-15-6-2-1-3-7-15)19-12-5-4-10-18(21,11-13-19)16-8-9-16;12-10(9-3-4-9)5-1-2-7-11-8-6-10;1-2;/h1-3,6-7,16,21H,4-5,8-14H2;9,11-12H,1-8H2;2H,1H3;1H4
InChIKeyQUSFINFFWFRZQF-UHFFFAOYSA-N
XLogP4.88
TPSA102.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.76
LogP ≤ 54.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
CID 122530664
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CID 160875015
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CID 158057698
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CID 11154253
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
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CID 7001757
benzyl 7-amino-6-oxo-1,5-diazacycloundecane-1-carboxylate
CID 70056885
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
benzyl 4-piperidin-4-ylpiperazine-1-carboxylate
CID 57470863
benzyl 4-(4-methylcyclohexyl)-4-nitrosopiperidine-1-carboxylate
CID 89229851

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol?
The IUPAC name of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol (CID 160524523) is benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol.
What is the SMILES notation for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol?
The canonical SMILES for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol is C.CO.O=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1.OC1(C2CC2)CCCCNCC1.
What is the InChIKey of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol?
The InChIKey is QUSFINFFWFRZQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3.C10H19NO.CH4O.CH4/c20-17(22-14-15-6-2-1-3-7-15)19-12-5-4-10-18(21,11-13-19)16-8-9-16;12-10(9-3-4-9)5-1-2-7-11-8-6-10;1-2;/h1-3,6-7,16,21H,4-5,8-14H2;9,11-12H,1-8H2;2H,1H3;1H4.
What are the key properties of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol?
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol has a molecular weight of 520.76 g/mol, XLogP of 4.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol is sourced from PubChem (CID 160524523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).