benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate

C24H28N2O4 — CID 155145583

IUPACbenzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
SMILESO=C(NC1CN(C(=O)OCc2ccccc2)CCCC12CC2)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-22(29-17-19-8-3-1-4-9-19)25-21-16-26(15-7-12-24(21)13-14-24)23(28)30-18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2,(H,25,27)
InChIKeyPNBHDIRNSNPSGC-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.49
Rot. Bonds5

About benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate

benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate (PubChem CID 155145583) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate.

Molecular Properties

Compound Namebenzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
PubChem CID155145583
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Namebenzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
SMILESO=C(NC1CN(C(=O)OCc2ccccc2)CCCC12CC2)OCc1ccccc1
InChIInChI=1S/C24H28N2O4/c27-22(29-17-19-8-3-1-4-9-19)25-21-16-26(15-7-12-24(21)13-14-24)23(28)30-18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2,(H,25,27)
InChIKeyPNBHDIRNSNPSGC-UHFFFAOYSA-N
XLogP4.49
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S,4R)-4-hydroxy-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155622775
benzyl (3R,4R)-4-fluoro-4-methyl-3-(phenylmethoxycarbonylamino)azepane-1-carboxylate
CID 155190220
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
CID 12042827
benzyl 2,2-dioxo-2λ6-thia-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 175977278
benzyl piperidine-1-carboxylate
CID 158057698
benzyl 3-(methylamino)piperidine-1-carboxylate
CID 45072221
benzyl (3S)-3-acetylpiperidine-1-carboxylate
CID 86330253
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl 3-methylpiperidine-1-carboxylate;ethane
CID 144599174
dibenzyl 3-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]-1,5-diazocane-1,5-dicarboxylate
CID 59142715
benzyl (3R,4R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]azepane-1-carboxylate
CID 59753506
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate?
The IUPAC name of benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate (CID 155145583) is benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate.
What is the SMILES notation for benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate?
The canonical SMILES for benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate is O=C(NC1CN(C(=O)OCc2ccccc2)CCCC12CC2)OCc1ccccc1.
What is the InChIKey of benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate?
The InChIKey is PNBHDIRNSNPSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c27-22(29-17-19-8-3-1-4-9-19)25-21-16-26(15-7-12-24(21)13-14-24)23(28)30-18-20-10-5-2-6-11-20/h1-6,8-11,21H,7,12-18H2,(H,25,27).
What are the key properties of benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate?
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate has a molecular weight of 408.50 g/mol, XLogP of 4.49, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate is sourced from PubChem (CID 155145583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).