methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate

C17H21NO5 — CID 21307022

IUPACmethyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
SMILESCOC(=O)C1CC2(CCO2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-21-15(19)13-9-17(7-8-23-17)10-14(13)18-16(20)22-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,18,20)
InChIKeyNESVINRGSTVUCY-UHFFFAOYSA-N
MW319.36 g/mol
LogP2.02
Rot. Bonds4

About methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate

methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate (PubChem CID 21307022) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate.

Molecular Properties

Compound Namemethyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
PubChem CID21307022
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Namemethyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate
SMILESCOC(=O)C1CC2(CCO2)CC1NC(=O)OCc1ccccc1
InChIInChI=1S/C17H21NO5/c1-21-15(19)13-9-17(7-8-23-17)10-14(13)18-16(20)22-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,18,20)
InChIKeyNESVINRGSTVUCY-UHFFFAOYSA-N
XLogP2.02
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

8-O-benzyl 7-O-methyl 1-oxaspiro[4.4]nonane-7,8-dicarboxylate
CID 21307041
cis-methyl (1S,2R)-2-[[(1R,2S)-2-(phenylmethoxycarbonylamino)cyclobutanecarbonyl]amino]cyclobutane-1-carboxylate
CID 101218865
methyl (1S)-6-(phenylmethoxycarbonylamino)cyclohex-3-ene-1-carboxylate
CID 54162931
methyl (1R,2R,4S,5S)-4,5-dihydroxy-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 102370724
benzyl N-[(7R,8S)-8-amino-1,4-dioxaspiro[4.5]decan-7-yl]carbamate
CID 141094427
benzyl N-[(1R,2R)-2-(phenylmethoxycarbonylamino)cyclopropyl]carbamate
CID 11859602
cis-ethyl (1S,2R)-5,5-difluoro-2-(phenylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 58259539
benzyl N-[(7R,8S)-7-(methylamino)-1,4-dioxaspiro[4.5]decan-8-yl]carbamate
CID 58208830
benzyl N-(1-oxaspiro[2.5]octan-6-yl)carbamate
CID 15932630
(3R,4R)-4-(phenylmethoxycarbonylamino)oxolane-3-carboxylic acid
CID 175653873
benzyl N-(2-hydroxycyclopropyl)carbamate
CID 69099067
methyl 3-oxo-3-[(1S,2R)-2-(phenylmethoxycarbonylamino)cyclobutyl]propanoate
CID 169024438

Frequently Asked Questions

What is the IUPAC name of methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate?
The IUPAC name of methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate (CID 21307022) is methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate.
What is the SMILES notation for methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate?
The canonical SMILES for methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate is COC(=O)C1CC2(CCO2)CC1NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate?
The InChIKey is NESVINRGSTVUCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c1-21-15(19)13-9-17(7-8-23-17)10-14(13)18-16(20)22-11-12-5-3-2-4-6-12/h2-6,13-14H,7-11H2,1H3,(H,18,20).
What are the key properties of methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate?
methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate has a molecular weight of 319.36 g/mol, XLogP of 2.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(phenylmethoxycarbonylamino)-1-oxaspiro[3.4]octane-7-carboxylate is sourced from PubChem (CID 21307022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).