2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid

C18H23NO4 — CID 12042827

IUPAC2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)CC12CCCCC2
InChIInChI=1S/C18H23NO4/c20-16(21)15-11-19(13-18(15)9-5-2-6-10-18)17(22)23-12-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,20,21)
InChIKeyDKHBFNUPXDCLJV-UHFFFAOYSA-N
MW317.38 g/mol
LogP3.29
Rot. Bonds3

About 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid

2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid (PubChem CID 12042827) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid.

Molecular Properties

Compound Name2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
PubChem CID12042827
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid
SMILESO=C(O)C1CN(C(=O)OCc2ccccc2)CC12CCCCC2
InChIInChI=1S/C18H23NO4/c20-16(21)15-11-19(13-18(15)9-5-2-6-10-18)17(22)23-12-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,20,21)
InChIKeyDKHBFNUPXDCLJV-UHFFFAOYSA-N
XLogP3.29
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(4S,5R)-7-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonyl-2,7-diazaspiro[4.4]nonane-4-carboxylic acid
CID 97110966
benzyl (7S)-7-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 124549706
benzyl (4R)-4-[[(1R)-1-naphthalen-2-ylethyl]carbamoyl]-2-azaspiro[4.5]decane-2-carboxylate
CID 12042829
benzyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 97297451
benzyl (2S,3R)-2-amino-5-azaspiro[2.4]heptane-5-carboxylate
CID 97294914
benzyl piperidine-1-carboxylate
CID 158057698
(3aR,6aR)-2-phenylmethoxycarbonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 124671696
benzyl 4-(phenylmethoxycarbonylamino)-6-azaspiro[2.6]nonane-6-carboxylate
CID 155145583
benzyl 1-amino-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 127264206
benzyl 2-(hydroxymethyl)-5-azaspiro[2.3]hexane-5-carboxylate
CID 130138481
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
3,3-dimethyl-1-phenylmethoxycarbonyl-1,3-azasilinane-5-carboxylic acid
CID 167736345

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The IUPAC name of 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid (CID 12042827) is 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid.
What is the SMILES notation for 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The canonical SMILES for 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid is O=C(O)C1CN(C(=O)OCc2ccccc2)CC12CCCCC2.
What is the InChIKey of 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
The InChIKey is DKHBFNUPXDCLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO4/c20-16(21)15-11-19(13-18(15)9-5-2-6-10-18)17(22)23-12-14-7-3-1-4-8-14/h1,3-4,7-8,15H,2,5-6,9-13H2,(H,20,21).
What are the key properties of 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid?
2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid has a molecular weight of 317.38 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxycarbonyl-2-azaspiro[4.5]decane-4-carboxylic acid is sourced from PubChem (CID 12042827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).