(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid

C31H46F3N3O9 — CID 67331005

IUPAC(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCOCC(O)COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc2N(CCCCOC)C1=O
InChIInChI=1S/C31H46F3N3O9/c1-6-44-17-22(38)18-45-19-30(4)28(40)36(12-7-8-13-43-5)25-14-23(24(31(32,33)34)15-26(25)46-30)27(39)37(20(2)3)21-10-9-11-35(16-21)29(41)42/h14-15,20-22,38H,6-13,16-19H2,1-5H3,(H,41,42)/t21-,22?,30?/m1/s1
InChIKeyMVIBXDAPMFTJIQ-QJXNTIPOSA-N
MW661.72 g/mol
LogP4.02
Rot. Bonds15

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

(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331005) has the molecular formula C31H46F3N3O9 and a molecular weight of 661.72 g/mol. Its IUPAC name is (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331005
Molecular FormulaC31H46F3N3O9
Molecular Weight661.72 g/mol
Exact Mass661.32
IUPAC Name(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCCOCC(O)COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc2N(CCCCOC)C1=O
InChIInChI=1S/C31H46F3N3O9/c1-6-44-17-22(38)18-45-19-30(4)28(40)36(12-7-8-13-43-5)25-14-23(24(31(32,33)34)15-26(25)46-30)27(39)37(20(2)3)21-10-9-11-35(16-21)29(41)42/h14-15,20-22,38H,6-13,16-19H2,1-5H3,(H,41,42)/t21-,22?,30?/m1/s1
InChIKeyMVIBXDAPMFTJIQ-QJXNTIPOSA-N
XLogP4.02
TPSA138.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.72
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331005) is (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is CCOCC(O)COCC1(C)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc2N(CCCCOC)C1=O.
What is the InChIKey of (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is MVIBXDAPMFTJIQ-QJXNTIPOSA-N. The full InChI is InChI=1S/C31H46F3N3O9/c1-6-44-17-22(38)18-45-19-30(4)28(40)36(12-7-8-13-43-5)25-14-23(24(31(32,33)34)15-26(25)46-30)27(39)37(20(2)3)21-10-9-11-35(16-21)29(41)42/h14-15,20-22,38H,6-13,16-19H2,1-5H3,(H,41,42)/t21-,22?,30?/m1/s1.
What are the key properties of (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 661.72 g/mol, XLogP of 4.02, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[2-[(3-ethoxy-2-hydroxypropoxy)methyl]-4-(4-methoxybutyl)-2-methyl-3-oxo-7-(trifluoromethyl)-1,4-benzoxazine-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).