methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate

C24H36FN3O3 — CID 24898332

IUPACmethyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C24H36FN3O3/c1-6-17(4)20(22(29)31-5)26-23(30)27-13-11-24(12-14-27)15-28(16(2)3)21(24)18-7-9-19(25)10-8-18/h7-10,16-17,20-21H,6,11-15H2,1-5H3,(H,26,30)/t17-,20-,21?/m0/s1
InChIKeyBVNMUWNXRBKUDC-LTGDSAQFSA-N
MW433.57 g/mol
LogP3.97
Rot. Bonds6

About methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate

methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate (PubChem CID 24898332) has the molecular formula C24H36FN3O3 and a molecular weight of 433.57 g/mol. Its IUPAC name is methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
PubChem CID24898332
Molecular FormulaC24H36FN3O3
Molecular Weight433.57 g/mol
Exact Mass433.27
IUPAC Namemethyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(F)cc1)C(=O)OC
InChIInChI=1S/C24H36FN3O3/c1-6-17(4)20(22(29)31-5)26-23(30)27-13-11-24(12-14-27)15-28(16(2)3)21(24)18-7-9-19(25)10-8-18/h7-10,16-17,20-21H,6,11-15H2,1-5H3,(H,26,30)/t17-,20-,21?/m0/s1
InChIKeyBVNMUWNXRBKUDC-LTGDSAQFSA-N
XLogP3.97
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.57
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The IUPAC name of methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate (CID 24898332) is methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate.
What is the SMILES notation for methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The canonical SMILES for methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)N1CCC2(CC1)CN(C(C)C)C2c1ccc(F)cc1)C(=O)OC.
What is the InChIKey of methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
The InChIKey is BVNMUWNXRBKUDC-LTGDSAQFSA-N. The full InChI is InChI=1S/C24H36FN3O3/c1-6-17(4)20(22(29)31-5)26-23(30)27-13-11-24(12-14-27)15-28(16(2)3)21(24)18-7-9-19(25)10-8-18/h7-10,16-17,20-21H,6,11-15H2,1-5H3,(H,26,30)/t17-,20-,21?/m0/s1.
What are the key properties of methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate?
methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate has a molecular weight of 433.57 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,3S)-2-[[3-(4-fluorophenyl)-2-propan-2-yl-2,7-diazaspiro[3.5]nonane-7-carbonyl]amino]-3-methylpentanoate is sourced from PubChem (CID 24898332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).