benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate

C33H51N3O4 — CID 70948947

IUPACbenzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate
SMILESCCCC[C@H]1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)OCc3ccccc3)CC1)CC2
InChIInChI=1S/C33H51N3O4/c1-3-4-15-29-25-35(24-27-11-7-5-8-12-27)31(38)40-33(29)18-22-36(23-19-33)32(2)16-20-34(21-17-32)30(37)39-26-28-13-9-6-10-14-28/h6,9-10,13-14,27,29H,3-5,7-8,11-12,15-26H2,1-2H3/t29-/m0/s1
InChIKeyYXAOWZHLCOZPHO-LJAQVGFWSA-N
MW553.79 g/mol
LogP6.85
Rot. Bonds8

About benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate

benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate (PubChem CID 70948947) has the molecular formula C33H51N3O4 and a molecular weight of 553.79 g/mol. Its IUPAC name is benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate
PubChem CID70948947
Molecular FormulaC33H51N3O4
Molecular Weight553.79 g/mol
Exact Mass553.39
IUPAC Namebenzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate
SMILESCCCC[C@H]1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)OCc3ccccc3)CC1)CC2
InChIInChI=1S/C33H51N3O4/c1-3-4-15-29-25-35(24-27-11-7-5-8-12-27)31(38)40-33(29)18-22-36(23-19-33)32(2)16-20-34(21-17-32)30(37)39-26-28-13-9-6-10-14-28/h6,9-10,13-14,27,29H,3-5,7-8,11-12,15-26H2,1-2H3/t29-/m0/s1
InChIKeyYXAOWZHLCOZPHO-LJAQVGFWSA-N
XLogP6.85
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.79
LogP ≤ 56.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

5-butyl-3-(cyclohexylmethyl)-9-(2,6-dimethylbenzoyl)-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 69052247
5-butyl-3-(cyclohexylmethyl)-9-[1-(2-methoxy-4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 158775692
5-butyl-3-(cyclohexylmethyl)-9-[1-(4,6-dimethyl-2-pyridin-4-ylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 158347782
ethyl (1R,5S)-6-[[(5S)-5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25031487
4-[4-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl]-N-(2,6-dimethylphenyl)-4-methylpiperidine-1-carboxamide
CID 59657490
5-butyl-3-(cyclohexylmethyl)-9-[1-(2,4,6-trimethylbenzoyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 157054144
benzyl 4-methyl-4-(2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl)piperidine-1-carboxylate
CID 145484662
5-butyl-3-(cyclohexylmethyl)-9-[1-(3,5-dimethyl-1,2-oxazole-4-carbonyl)piperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one;2,2,2-trifluoroacetic acid
CID 161264244
5-butyl-3-[[(5S)-3-(2,2-difluoroethyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-1-oxa-3,9-diazaspiro[5.5]undecan-2-one
CID 87676299
methyl (1S,5R)-6-[[(5S)-5-butyl-9-[4-methyl-1-[3-methyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]piperidin-4-yl]-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 25031489
benzyl 1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecane-9-carboxylate
CID 10116073
benzyl (3R)-3-butyl-4-oxopiperidine-1-carboxylate
CID 124678777

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate (CID 70948947) is benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate is CCCC[C@H]1CN(CC2CCCCC2)C(=O)OC12CCN(C1(C)CCN(C(=O)OCc3ccccc3)CC1)CC2.
What is the InChIKey of benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate?
The InChIKey is YXAOWZHLCOZPHO-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H51N3O4/c1-3-4-15-29-25-35(24-27-11-7-5-8-12-27)31(38)40-33(29)18-22-36(23-19-33)32(2)16-20-34(21-17-32)30(37)39-26-28-13-9-6-10-14-28/h6,9-10,13-14,27,29H,3-5,7-8,11-12,15-26H2,1-2H3/t29-/m0/s1.
What are the key properties of benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate?
benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate has a molecular weight of 553.79 g/mol, XLogP of 6.85, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(5S)-5-butyl-3-(cyclohexylmethyl)-2-oxo-1-oxa-3,9-diazaspiro[5.5]undecan-9-yl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 70948947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).