benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate

C25H25NO3 — CID 90705939

IUPACbenzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(c3ccc4ccccc4c3)C[C@]2(CO)C1
InChIInChI=1S/C25H25NO3/c27-18-24-16-25(24,22-11-10-20-8-4-5-9-21(20)14-22)12-13-26(17-24)23(28)29-15-19-6-2-1-3-7-19/h1-11,14,27H,12-13,15-18H2/t24-,25-/m1/s1
InChIKeyXNVXPIWTQVKFRS-JWQCQUIFSA-N
MW387.48 g/mol
LogP4.50
Rot. Bonds4

About benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate

benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (PubChem CID 90705939) has the molecular formula C25H25NO3 and a molecular weight of 387.48 g/mol. Its IUPAC name is benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate.

Molecular Properties

Compound Namebenzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
PubChem CID90705939
Molecular FormulaC25H25NO3
Molecular Weight387.48 g/mol
Exact Mass387.18
IUPAC Namebenzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@]2(c3ccc4ccccc4c3)C[C@]2(CO)C1
InChIInChI=1S/C25H25NO3/c27-18-24-16-25(24,22-11-10-20-8-4-5-9-21(20)14-22)12-13-26(17-24)23(28)29-15-19-6-2-1-3-7-19/h1-11,14,27H,12-13,15-18H2/t24-,25-/m1/s1
InChIKeyXNVXPIWTQVKFRS-JWQCQUIFSA-N
XLogP4.50
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.48
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate with MolForge

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Related Compounds

benzyl (3R)-3-fluoro-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 121242240
benzyl 3-hydroxy-3-phenylpyrrolidine-1-carboxylate
CID 14127359
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl (2R,3S)-2-(hydroxymethyl)-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294909
benzyl 2,8-diazaspiro[4.5]decane-2-carboxylate
CID 66570416
6-(3,4-dichlorophenyl)-1-(hydroxymethyl)-3-azabicyclo[4.1.0]heptane-3-carboxylic acid
CID 68544739
benzyl (3S)-2-oxospiro[1H-indole-3,3'-pyrrolidine]-1'-carboxylate
CID 102192246
benzyl (3R)-1-oxa-6-azaspiro[2.4]heptane-6-carboxylate
CID 97169066
(3R)-3-methyl-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 71814981
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3S)-3-amino-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 124634406
benzyl 3-ethyl-3-hydroxypyrrolidine-1-carboxylate
CID 134177582

Frequently Asked Questions

What is the IUPAC name of benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The IUPAC name of benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate (CID 90705939) is benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate.
What is the SMILES notation for benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The canonical SMILES for benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is O=C(OCc1ccccc1)N1CC[C@]2(c3ccc4ccccc4c3)C[C@]2(CO)C1.
What is the InChIKey of benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
The InChIKey is XNVXPIWTQVKFRS-JWQCQUIFSA-N. The full InChI is InChI=1S/C25H25NO3/c27-18-24-16-25(24,22-11-10-20-8-4-5-9-21(20)14-22)12-13-26(17-24)23(28)29-15-19-6-2-1-3-7-19/h1-11,14,27H,12-13,15-18H2/t24-,25-/m1/s1.
What are the key properties of benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate?
benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate has a molecular weight of 387.48 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1R,6S)-1-(hydroxymethyl)-6-naphthalen-2-yl-3-azabicyclo[4.1.0]heptane-3-carboxylate is sourced from PubChem (CID 90705939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).