benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate

C18H25NO3 — CID 122530664

IUPACbenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1
InChIInChI=1S/C18H25NO3/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/h1-3,6-7,16,21H,4-5,8-14H2
InChIKeyXMCDOGREQKXDCL-UHFFFAOYSA-N
MW303.40 g/mol
LogP3.34
Rot. Bonds3

About benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate

benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate (PubChem CID 122530664) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
PubChem CID122530664
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Namebenzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1
InChIInChI=1S/C18H25NO3/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/h1-3,6-7,16,21H,4-5,8-14H2
InChIKeyXMCDOGREQKXDCL-UHFFFAOYSA-N
XLogP3.34
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate;4-cyclopropylazocan-4-ol;methane;methanol
CID 160524523
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 4-hydroxy-4-[(2R)-oxiran-2-yl]piperidine-1-carboxylate
CID 59305246
benzyl 4-hydroxy-4-phenylazepane-1-carboxylate
CID 138755008
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl 4-[(1-hydroxycyclopropyl)methoxy]piperidine-1-carboxylate
CID 129278212
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
benzyl 4-hydroxy-4-(hydroxymethyl)piperidine-1-carboxylate;ethane
CID 143991995
benzyl 2-amino-6-azaspiro[2.5]octane-6-carboxylate
CID 71302045
benzyl 4-ethynylpiperidine-1-carboxylate
CID 126797046
benzyl aziridine-1-carboxylate;silane
CID 158496499
benzyl (4R)-4-pyrrolidin-1-ylazepane-1-carboxylate
CID 71192780

Frequently Asked Questions

What is the IUPAC name of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate?
The IUPAC name of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate (CID 122530664) is benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate.
What is the SMILES notation for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate?
The canonical SMILES for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate is O=C(OCc1ccccc1)N1CCCCC(O)(C2CC2)CC1.
What is the InChIKey of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate?
The InChIKey is XMCDOGREQKXDCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO3/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/h1-3,6-7,16,21H,4-5,8-14H2.
What are the key properties of benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate?
benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate has a molecular weight of 303.40 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-cyclopropyl-4-hydroxyazocane-1-carboxylate is sourced from PubChem (CID 122530664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).