methyl (1R,5S)-6-[[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

C32H46F3N5O6 — CID 69067075

IUPACmethyl (1R,5S)-6-[[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
SMILESCCCCC1CN(CC2[C@H]3CN(C(=O)OC)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H46F3N5O6/c1-5-6-7-21-16-38(17-22-23-18-39(19-24(22)23)28(42)44-4)29(43)45-31(21)10-14-40(15-11-31)30(3)8-12-37(13-9-30)27(41)25-20(2)36-46-26(25)32(33,34)35/h21-24H,5-19H2,1-4H3/t21?,22?,23-,24+
InChIKeyBTQOPBFYKFZORP-ULBZPVTCSA-N
MW653.74 g/mol
LogP5.03
Rot. Bonds7

About methyl (1R,5S)-6-[[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

methyl (1R,5S)-6-[[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 (PubChem CID 69067075) has the molecular formula C32H46F3N5O6 and a molecular weight of 653.74 g/mol. Its IUPAC name is methyl (1R,5S)-6-[[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.

Molecular Properties

Compound Namemethyl (1R,5S)-6-[[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
PubChem CID69067075
Molecular FormulaC32H46F3N5O6
Molecular Weight653.74 g/mol
Exact Mass653.34
IUPAC Namemethyl (1R,5S)-6-[[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
SMILESCCCCC1CN(CC2[C@H]3CN(C(=O)OC)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2
InChIInChI=1S/C32H46F3N5O6/c1-5-6-7-21-16-38(17-22-23-18-39(19-24(22)23)28(42)44-4)29(43)45-31(21)10-14-40(15-11-31)30(3)8-12-37(13-9-30)27(41)25-20(2)36-46-26(25)32(33,34)35/h21-24H,5-19H2,1-4H3/t21?,22?,23-,24+
InChIKeyBTQOPBFYKFZORP-ULBZPVTCSA-N
XLogP5.03
TPSA108.66 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.74
LogP ≤ 55.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl (1R,5S)-6-[[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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S)-6-[[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?
The IUPAC name of methyl (1R,5S)-6-[[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 69067075) is methyl (1R,5S)-6-[[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.
What is the SMILES notation for methyl (1R,5S)-6-[[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?
The canonical SMILES for methyl (1R,5S)-6-[[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 is CCCCC1CN(CC2[C@H]3CN(C(=O)OC)C[C@@H]23)C(=O)OC12CCN(C1(C)CCN(C(=O)c3c(C)noc3C(F)(F)F)CC1)CC2.
What is the InChIKey of methyl (1R,5S)-6-[[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?
The InChIKey is BTQOPBFYKFZORP-ULBZPVTCSA-N. The full InChI is InChI=1S/C32H46F3N5O6/c1-5-6-7-21-16-38(17-22-23-18-39(19-24(22)23)28(42)44-4)29(43)45-31(21)10-14-40(15-11-31)30(3)8-12-37(13-9-30)27(41)25-20(2)36-46-26(25)32(33,34)35/h21-24H,5-19H2,1-4H3/t21?,22?,23-,24+.
What are the key properties of methyl (1R,5S)-6-[[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?
methyl (1R,5S)-6-[[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 has a molecular weight of 653.74 g/mol, XLogP of 5.03, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S)-6-[[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 is sourced from PubChem (CID 69067075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).