(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C26H34F3N3O6 — CID 67331897

IUPAC(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H34F3N3O6/c1-16(2)32(17-7-6-10-30(15-17)24(35)36)22(33)18-13-20-21(14-19(18)26(27,28)29)38-25(8-9-25)23(34)31(20)11-4-5-12-37-3/h13-14,16-17H,4-12,15H2,1-3H3,(H,35,36)/t17-/m1/s1
InChIKeyRSIYDTIAVMOYBC-QGZVFWFLSA-N
MW541.57 g/mol
LogP4.38
Rot. Bonds8

About (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331897) has the molecular formula C26H34F3N3O6 and a molecular weight of 541.57 g/mol. Its IUPAC name is (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331897
Molecular FormulaC26H34F3N3O6
Molecular Weight541.57 g/mol
Exact Mass541.24
IUPAC Name(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOCCCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H34F3N3O6/c1-16(2)32(17-7-6-10-30(15-17)24(35)36)22(33)18-13-20-21(14-19(18)26(27,28)29)38-25(8-9-25)23(34)31(20)11-4-5-12-37-3/h13-14,16-17H,4-12,15H2,1-3H3,(H,35,36)/t17-/m1/s1
InChIKeyRSIYDTIAVMOYBC-QGZVFWFLSA-N
XLogP4.38
TPSA99.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.57
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331897) is (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COCCCCN1C(=O)C2(CC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21.
What is the InChIKey of (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is RSIYDTIAVMOYBC-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H34F3N3O6/c1-16(2)32(17-7-6-10-30(15-17)24(35)36)22(33)18-13-20-21(14-19(18)26(27,28)29)38-25(8-9-25)23(34)31(20)11-4-5-12-37-3/h13-14,16-17H,4-12,15H2,1-3H3,(H,35,36)/t17-/m1/s1.
What are the key properties of (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 541.57 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-(4-methoxybutyl)-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).