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

C25H31F3N4O7 — CID 67331270

IUPAC(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=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/C25H31F3N4O7/c1-14(2)32(15-5-4-9-30(13-15)23(36)37)20(33)16-11-18-19(12-17(16)25(26,27)28)39-24(6-7-24)21(34)31(18)10-8-29-22(35)38-3/h11-12,14-15H,4-10,13H2,1-3H3,(H,29,35)(H,36,37)/t15-/m1/s1
InChIKeyGECZIFLSZGOECC-OAHLLOKOSA-N
MW556.54 g/mol
LogP3.31
Rot. Bonds6

About (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-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'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (PubChem CID 67331270) has the molecular formula C25H31F3N4O7 and a molecular weight of 556.54 g/mol. Its IUPAC name is (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-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-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
PubChem CID67331270
Molecular FormulaC25H31F3N4O7
Molecular Weight556.54 g/mol
Exact Mass556.21
IUPAC Name(3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid
SMILESCOC(=O)NCCN1C(=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/C25H31F3N4O7/c1-14(2)32(15-5-4-9-30(13-15)23(36)37)20(33)16-11-18-19(12-17(16)25(26,27)28)39-24(6-7-24)21(34)31(18)10-8-29-22(35)38-3/h11-12,14-15H,4-10,13H2,1-3H3,(H,29,35)(H,36,37)/t15-/m1/s1
InChIKeyGECZIFLSZGOECC-OAHLLOKOSA-N
XLogP3.31
TPSA128.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.54
LogP ≤ 53.31
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'-cyclopropane]-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'-cyclopropane]-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'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid (CID 67331270) is (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-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-[2-(methoxycarbonylamino)ethyl]-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-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is COC(=O)NCCN1C(=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-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid?
The InChIKey is GECZIFLSZGOECC-OAHLLOKOSA-N. The full InChI is InChI=1S/C25H31F3N4O7/c1-14(2)32(15-5-4-9-30(13-15)23(36)37)20(33)16-11-18-19(12-17(16)25(26,27)28)39-24(6-7-24)21(34)31(18)10-8-29-22(35)38-3/h11-12,14-15H,4-10,13H2,1-3H3,(H,29,35)(H,36,37)/t15-/m1/s1.
What are the key properties of (3R)-3-[[4-[2-(methoxycarbonylamino)ethyl]-3-oxo-7-(trifluoromethyl)spiro[1,4-benzoxazine-2,1'-cyclopropane]-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'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid has a molecular weight of 556.54 g/mol, XLogP of 3.31, 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'-cyclopropane]-6-carbonyl]-propan-2-ylamino]piperidine-1-carboxylic acid is sourced from PubChem (CID 67331270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).