tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate

C27H39N3O7 — CID 170774885

IUPACtert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H39N3O7/c1-26(2,3)37-25(33)30-13-7-12-27(19-34-18-23(31)28-27)22(30)17-35-21-10-14-29(15-11-21)24(32)36-16-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,28,31)/t22-,27+/m0/s1
InChIKeyXCSAVOMAGNNOTG-WXVAWEFUSA-N
MW517.62 g/mol
LogP3.09
Rot. Bonds5

About tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate

tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate (PubChem CID 170774885) has the molecular formula C27H39N3O7 and a molecular weight of 517.62 g/mol. Its IUPAC name is tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
PubChem CID170774885
Molecular FormulaC27H39N3O7
Molecular Weight517.62 g/mol
Exact Mass517.28
IUPAC Nametert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(C(=O)OCc2ccccc2)CC1
InChIInChI=1S/C27H39N3O7/c1-26(2,3)37-25(33)30-13-7-12-27(19-34-18-23(31)28-27)22(30)17-35-21-10-14-29(15-11-21)24(32)36-16-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,28,31)/t22-,27+/m0/s1
InChIKeyXCSAVOMAGNNOTG-WXVAWEFUSA-N
XLogP3.09
TPSA106.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.62
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Launch Full Analysis

Related Compounds

tert-butyl 2-oxo-10-[(4-phenylmethoxycyclohexyl)oxymethyl]-3-oxa-1,9-diazaspiro[4.5]decane-9-carboxylate
CID 170605542
tert-butyl (2R,3S)-3-amino-3-(hydroxymethyl)-2-[(4-phenylmethoxycyclohexyl)oxymethyl]piperidine-1-carboxylate
CID 170605670
tert-butyl 2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 166107607
tert-butyl 1-[[4-(3,5-difluoro-2-phenylmethoxyphenyl)cyclohex-3-en-1-yl]oxymethyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decane-2-carboxylate
CID 177299781
4,4,4-trifluoro-3-[2-[4-[[(1R,5S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-7-oxo-9-oxa-2,6-diazaspiro[4.5]decan-1-yl]methoxy]cyclohexyl]phenoxy]butanoic acid
CID 175966459
tert-butyl (6R,7R)-3-methyl-2-oxo-7-[(4-phenylcyclohexyl)oxymethyl]-1,3,8-triazaspiro[5.5]undecane-8-carboxylate
CID 170774809
tert-butyl (6S,7S)-7-[[2-fluoro-3-(2-hydroxyphenyl)phenyl]methyl]-2-oxo-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 176719321
benzyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropoxy]piperidine-1-carboxylate
CID 68919124
tert-butyl 4-[3-(1-phenylmethoxycarbonylpiperidin-4-yl)oxypropyl]piperidine-1-carboxylate
CID 166066118
tert-butyl (6R,7R)-7-[(4-hydroxycyclohexyl)oxymethyl]-2-oxo-3-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate
CID 170605682
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfanylpiperidine-1-carboxylate
CID 129189016
benzyl 4-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxypiperidine-1-carboxylate
CID 167488852

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The IUPAC name of tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate (CID 170774885) is tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate.
What is the SMILES notation for tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The canonical SMILES for tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@]2(COCC(=O)N2)[C@@H]1COC1CCN(C(=O)OCc2ccccc2)CC1.
What is the InChIKey of tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
The InChIKey is XCSAVOMAGNNOTG-WXVAWEFUSA-N. The full InChI is InChI=1S/C27H39N3O7/c1-26(2,3)37-25(33)30-13-7-12-27(19-34-18-23(31)28-27)22(30)17-35-21-10-14-29(15-11-21)24(32)36-16-20-8-5-4-6-9-20/h4-6,8-9,21-22H,7,10-19H2,1-3H3,(H,28,31)/t22-,27+/m0/s1.
What are the key properties of tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate?
tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate has a molecular weight of 517.62 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S,7R)-2-oxo-7-[(1-phenylmethoxycarbonylpiperidin-4-yl)oxymethyl]-4-oxa-1,8-diazaspiro[5.5]undecane-8-carboxylate is sourced from PubChem (CID 170774885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).