tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

C27H39ClN2O5 — CID 142755165

IUPACtert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(COc2cc(Cl)ccc2CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)CC1
InChIInChI=1S/C27H39ClN2O5/c1-5-33-23(31)26(10-11-26)19-34-22-17-21(28)8-7-20(22)18-30-14-6-9-27(30)12-15-29(16-13-27)24(32)35-25(2,3)4/h7-8,17H,5-6,9-16,18-19H2,1-4H3
InChIKeyYZNJVRBZGFPYMD-UHFFFAOYSA-N
MW507.07 g/mol
LogP5.43
Rot. Bonds7

About tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate

tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (PubChem CID 142755165) has the molecular formula C27H39ClN2O5 and a molecular weight of 507.07 g/mol. Its IUPAC name is tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
PubChem CID142755165
Molecular FormulaC27H39ClN2O5
Molecular Weight507.07 g/mol
Exact Mass506.25
IUPAC Nametert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
SMILESCCOC(=O)C1(COc2cc(Cl)ccc2CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)CC1
InChIInChI=1S/C27H39ClN2O5/c1-5-33-23(31)26(10-11-26)19-34-22-17-21(28)8-7-20(22)18-30-14-6-9-27(30)12-15-29(16-13-27)24(32)35-25(2,3)4/h7-8,17H,5-6,9-16,18-19H2,1-4H3
InChIKeyYZNJVRBZGFPYMD-UHFFFAOYSA-N
XLogP5.43
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.07
LogP ≤ 55.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate with MolForge

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Related Compounds

1-[[5-chloro-2-[[8-(1,1,1,3,3,3-hexafluoropropan-2-yloxycarbonyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 134524425
1-O-tert-butyl 4-O-ethyl 4-[(5-chloro-2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 59165785
tert-butyl 4-[[3-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]-4-methylphenyl]methyl]piperazine-1-carboxylate
CID 134496339
1-O-tert-butyl 4-O-ethyl 4-[(3-chlorophenyl)methyl]piperidine-1,4-dicarboxylate
CID 171699825
tert-butyl 4-(5-chloro-2-formylphenyl)piperazine-1-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 8-azaspiro[4.5]decane-8-carboxylate;1,1,1,3,3,3-hexafluoropropan-2-yl 1-[[4-chloro-2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methane
CID 158658975
tert-butyl 8-azaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[[2-(1-methoxycarbonylcyclopropyl)oxy-4-methylphenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;methyl 1-(2-formyl-5-methylphenoxy)cyclopropane-1-carboxylate
CID 164989637
3-bromopyridine;tert-butyl 1-[(2-hydroxy-4-methylphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate;tert-butyl 1-[(4-methyl-2-pyridin-3-yloxyphenyl)methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate
CID 159260668
1-O-tert-butyl 4-O-ethyl 4-(pyridin-2-ylmethyl)piperidine-1,4-dicarboxylate
CID 162726373
1-O-tert-butyl 4-O-ethyl 4-[(2-nitrophenyl)methyl]piperidine-1,4-dicarboxylate
CID 54074348
1-O-tert-butyl 4-O-ethyl 4-(2-chloro-4-pyridinyl)piperidine-1,4-dicarboxylate
CID 90024521
tert-butyl 1-benzyl-1,7-diazaspiro[4.4]nonane-7-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 157149578
1-O-tert-butyl 4-O-ethyl 4-(2,2,2-trifluoroethyl)piperidine-1,4-dicarboxylate
CID 59527747

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate (CID 142755165) is tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is CCOC(=O)C1(COc2cc(Cl)ccc2CN2CCCC23CCN(C(=O)OC(C)(C)C)CC3)CC1.
What is the InChIKey of tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
The InChIKey is YZNJVRBZGFPYMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39ClN2O5/c1-5-33-23(31)26(10-11-26)19-34-22-17-21(28)8-7-20(22)18-30-14-6-9-27(30)12-15-29(16-13-27)24(32)35-25(2,3)4/h7-8,17H,5-6,9-16,18-19H2,1-4H3.
What are the key properties of tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate?
tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate has a molecular weight of 507.07 g/mol, XLogP of 5.43, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[[4-chloro-2-[(1-ethoxycarbonylcyclopropyl)methoxy]phenyl]methyl]-1,8-diazaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 142755165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).