methyl 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]propanoate

C29H41F3N2O4 — CID 11249672

IUPACmethyl 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]propanoate
SMILESCOC(=O)C(C)(C)CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C29H41F3N2O4/c1-19(2)28(25(35)34-17-21-14-22(29(30,31)32)6-7-24(21)38-18-34)11-8-23(16-28)33-12-9-20(10-13-33)15-27(3,4)26(36)37-5/h6-7,14,19-20,23H,8-13,15-18H2,1-5H3/t23-,28+/m1/s1
InChIKeySVJOTEKCUCZMTD-LXFBAYGMSA-N
MW538.65 g/mol
LogP5.88
Rot. Bonds6

About methyl 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]propanoate

methyl 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]propanoate (PubChem CID 11249672) has the molecular formula C29H41F3N2O4 and a molecular weight of 538.65 g/mol. Its IUPAC name is methyl 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]propanoate.

Molecular Properties

Compound Namemethyl 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]propanoate
PubChem CID11249672
Molecular FormulaC29H41F3N2O4
Molecular Weight538.65 g/mol
Exact Mass538.30
IUPAC Namemethyl 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]propanoate
SMILESCOC(=O)C(C)(C)CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1
InChIInChI=1S/C29H41F3N2O4/c1-19(2)28(25(35)34-17-21-14-22(29(30,31)32)6-7-24(21)38-18-34)11-8-23(16-28)33-12-9-20(10-13-33)15-27(3,4)26(36)37-5/h6-7,14,19-20,23H,8-13,15-18H2,1-5H3/t23-,28+/m1/s1
InChIKeySVJOTEKCUCZMTD-LXFBAYGMSA-N
XLogP5.88
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 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]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]propanoate?
The IUPAC name of methyl 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]propanoate (CID 11249672) is methyl 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]propanoate.
What is the SMILES notation for methyl 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]propanoate?
The canonical SMILES for methyl 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]propanoate is COC(=O)C(C)(C)CC1CCN([C@@H]2CC[C@@](C(=O)N3COc4ccc(C(F)(F)F)cc4C3)(C(C)C)C2)CC1.
What is the InChIKey of methyl 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]propanoate?
The InChIKey is SVJOTEKCUCZMTD-LXFBAYGMSA-N. The full InChI is InChI=1S/C29H41F3N2O4/c1-19(2)28(25(35)34-17-21-14-22(29(30,31)32)6-7-24(21)38-18-34)11-8-23(16-28)33-12-9-20(10-13-33)15-27(3,4)26(36)37-5/h6-7,14,19-20,23H,8-13,15-18H2,1-5H3/t23-,28+/m1/s1.
What are the key properties of methyl 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]propanoate?
methyl 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]propanoate has a molecular weight of 538.65 g/mol, XLogP of 5.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]propanoate is sourced from PubChem (CID 11249672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).