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

C26H33F3N4O7 — CID 67331531

IUPAC(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=O)C2(CCC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H33F3N4O7/c1-15(2)33(16-6-4-10-31(14-16)24(37)38)21(34)17-12-19-20(13-18(17)26(27,28)29)40-25(7-5-8-25)22(35)32(19)11-9-30-23(36)39-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,30,36)(H,37,38)/t16-/m1/s1
InChIKeyAKIBRHIWGIOOJS-MRXNPFEDSA-N
MW570.57 g/mol
LogP3.70
Rot. Bonds6

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

(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331531) has the molecular formula C26H33F3N4O7 and a molecular weight of 570.57 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331531
Molecular FormulaC26H33F3N4O7
Molecular Weight570.57 g/mol
Exact Mass570.23
IUPAC Name(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=O)C2(CCC2)Oc2cc(C(F)(F)F)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)O)C3)cc21
InChIInChI=1S/C26H33F3N4O7/c1-15(2)33(16-6-4-10-31(14-16)24(37)38)21(34)17-12-19-20(13-18(17)26(27,28)29)40-25(7-5-8-25)22(35)32(19)11-9-30-23(36)39-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,30,36)(H,37,38)/t16-/m1/s1
InChIKeyAKIBRHIWGIOOJS-MRXNPFEDSA-N
XLogP3.70
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.57
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331531) is (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COC(=O)NCCN1C(=O)C2(CCC2)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-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is AKIBRHIWGIOOJS-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H33F3N4O7/c1-15(2)33(16-6-4-10-31(14-16)24(37)38)21(34)17-12-19-20(13-18(17)26(27,28)29)40-25(7-5-8-25)22(35)32(19)11-9-30-23(36)39-3/h12-13,15-16H,4-11,14H2,1-3H3,(H,30,36)(H,37,38)/t16-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 570.57 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclobutane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).