2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid

C28H39F3N2O4 — CID 11226245

IUPAC2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(CC(C)(C)C(=O)O)CC2)C1
InChIInChI=1S/C28H39F3N2O4/c1-18(2)27(24(34)33-16-20-13-21(28(29,30)31)5-6-23(20)37-17-33)10-7-22(15-27)32-11-8-19(9-12-32)14-26(3,4)25(35)36/h5-6,13,18-19,22H,7-12,14-17H2,1-4H3,(H,35,36)/t22-,27+/m1/s1
InChIKeyQCWIDSRJNQKBCQ-AMGIVPHBSA-N
MW524.62 g/mol
LogP5.79
Rot. Bonds6

About 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid

2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid (PubChem CID 11226245) has the molecular formula C28H39F3N2O4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid
PubChem CID11226245
Molecular FormulaC28H39F3N2O4
Molecular Weight524.62 g/mol
Exact Mass524.29
IUPAC Name2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid
SMILESCC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(CC(C)(C)C(=O)O)CC2)C1
InChIInChI=1S/C28H39F3N2O4/c1-18(2)27(24(34)33-16-20-13-21(28(29,30)31)5-6-23(20)37-17-33)10-7-22(15-27)32-11-8-19(9-12-32)14-26(3,4)25(35)36/h5-6,13,18-19,22H,7-12,14-17H2,1-4H3,(H,35,36)/t22-,27+/m1/s1
InChIKeyQCWIDSRJNQKBCQ-AMGIVPHBSA-N
XLogP5.79
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid (CID 11226245) is 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid is CC(C)[C@]1(C(=O)N2COc3ccc(C(F)(F)F)cc3C2)CC[C@@H](N2CCC(CC(C)(C)C(=O)O)CC2)C1.
What is the InChIKey of 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid?
The InChIKey is QCWIDSRJNQKBCQ-AMGIVPHBSA-N. The full InChI is InChI=1S/C28H39F3N2O4/c1-18(2)27(24(34)33-16-20-13-21(28(29,30)31)5-6-23(20)37-17-33)10-7-22(15-27)32-11-8-19(9-12-32)14-26(3,4)25(35)36/h5-6,13,18-19,22H,7-12,14-17H2,1-4H3,(H,35,36)/t22-,27+/m1/s1.
What are the key properties of 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid?
2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid has a molecular weight of 524.62 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[1-[(1R,3S)-3-propan-2-yl-3-[6-(trifluoromethyl)-2,4-dihydro-1,3-benzoxazine-3-carbonyl]cyclopentyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 11226245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).