tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate

C19H27N3O4 — CID 118618240

IUPACtert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)ccc1C(N)=O
InChIInChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-10-9-21(12-19(22)7-8-19)13-5-6-14(16(20)23)15(11-13)25-4/h5-6,11H,7-10,12H2,1-4H3,(H2,20,23)
InChIKeyDXRRLYVOVZFBBU-UHFFFAOYSA-N
MW361.44 g/mol
LogP2.38
Rot. Bonds3

About tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 118618240) has the molecular formula C19H27N3O4 and a molecular weight of 361.44 g/mol. Its IUPAC name is tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
PubChem CID118618240
Molecular FormulaC19H27N3O4
Molecular Weight361.44 g/mol
Exact Mass361.20
IUPAC Nametert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
SMILESCOc1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)ccc1C(N)=O
InChIInChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-10-9-21(12-19(22)7-8-19)13-5-6-14(16(20)23)15(11-13)25-4/h5-6,11H,7-10,12H2,1-4H3,(H2,20,23)
InChIKeyDXRRLYVOVZFBBU-UHFFFAOYSA-N
XLogP2.38
TPSA85.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylic acid
CID 130202850
tert-butyl 7-(6-amino-4-methoxy-3-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 138674727
tert-butyl 7-(4-chloro-7-methoxypyrido[3,2-d]pyrimidin-6-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 166539573
tert-butyl 7-(5,6-dimethylpyrido[4,3-b]carbazol-9-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 162755002
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
tert-butyl 7-(4-fluoro-5-methyl-2-pyridinyl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 176665673
tert-butyl 7-[4-(4-bromoimidazol-1-yl)phenyl]-1,7-diazaspiro[3.4]octane-1-carboxylate
CID 171101722
1-O-tert-butyl 2-O-methyl (2S)-4-(4-amino-3-methoxyphenyl)piperazine-1,2-dicarboxylate
CID 67516677
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
tert-butyl 7-(4-amino-2-methylphenyl)-1,7-diazaspiro[3.5]nonane-1-carboxylate
CID 142621501
ethyl 2-[6-(methoxymethoxy)-2,7-dimethylindazol-5-yl]-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]-4,7-diazaspiro[2.5]octan-7-yl]quinazoline-4-carboxylate
CID 168976930
1-O-tert-butyl 2-O-methyl (2S,3R)-2-(3,4-dimethoxyphenyl)-3-hydroxy-3-methylpyrrolidine-1,2-dicarboxylate
CID 132598222

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The IUPAC name of tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 118618240) is tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate.
What is the SMILES notation for tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The canonical SMILES for tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate is COc1cc(N2CCN(C(=O)OC(C)(C)C)C3(CC3)C2)ccc1C(N)=O.
What is the InChIKey of tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
The InChIKey is DXRRLYVOVZFBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O4/c1-18(2,3)26-17(24)22-10-9-21(12-19(22)7-8-19)13-5-6-14(16(20)23)15(11-13)25-4/h5-6,11H,7-10,12H2,1-4H3,(H2,20,23).
What are the key properties of tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate?
tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 361.44 g/mol, XLogP of 2.38, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-(4-carbamoyl-3-methoxyphenyl)-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 118618240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).