tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

C20H28N2O5 — CID 171475170

IUPACtert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-9-7-20(8-10-21)13-22(14-26-20)17-6-4-5-16(11-17)12-25-15-23/h4-6,11,15H,7-10,12-14H2,1-3H3
InChIKeyMUSZFMVRBNILEY-UHFFFAOYSA-N
MW376.45 g/mol
LogP2.92
Rot. Bonds4

About tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 171475170) has the molecular formula C20H28N2O5 and a molecular weight of 376.45 g/mol. Its IUPAC name is tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID171475170
Molecular FormulaC20H28N2O5
Molecular Weight376.45 g/mol
Exact Mass376.20
IUPAC Nametert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2
InChIInChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-9-7-20(8-10-21)13-22(14-26-20)17-6-4-5-16(11-17)12-25-15-23/h4-6,11,15H,7-10,12-14H2,1-3H3
InChIKeyMUSZFMVRBNILEY-UHFFFAOYSA-N
XLogP2.92
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.45
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[[3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-(2-oxoethenyl)amino]-3-methylbutanoic acid
CID 166115693
tert-butyl 4-[3-(bromomethyl)phenyl]piperazine-1-carboxylate
CID 118989347
2-[3-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]acetic acid
CID 155669790
4-O-benzyl 1-O-tert-butyl 4-formyloxypiperidine-1,4-dicarboxylate
CID 174582044
tert-butyl 8-benzyl-9,9-dimethyl-1-oxa-3,8-diazaspiro[5.5]undecane-3-carboxylate
CID 163794916
tert-butyl 4-pyridin-4-yl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylate
CID 134394486
tert-butyl 4-[(3-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carboxylate
CID 168512697
tert-butyl 3-ethyl-3-[(3-methylphenyl)methoxy]pyrrolidine-1-carboxylate
CID 103916082
tert-butyl 4-(3-formylphenyl)piperazine-1-carboxylate
CID 53402759
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
tert-butyl 4-[3-(2-methoxy-3-oxoprop-2-enyl)phenyl]piperazine-1-carboxylate
CID 155669793
tert-butyl 4-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]piperazine-1-carboxylate
CID 67249256

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate (CID 171475170) is tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)CN(c1cccc(COC=O)c1)CO2.
What is the InChIKey of tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is MUSZFMVRBNILEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O5/c1-19(2,3)27-18(24)21-9-7-20(8-10-21)13-22(14-26-20)17-6-4-5-16(11-17)12-25-15-23/h4-6,11,15H,7-10,12-14H2,1-3H3.
What are the key properties of tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 376.45 g/mol, XLogP of 2.92, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(formyloxymethyl)phenyl]-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 171475170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).