ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate

C18H21ClN2O5 — CID 39068993

IUPACethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CC(=O)Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H21ClN2O5/c1-2-25-18(24)12-5-7-20(8-6-12)16(22)10-21-11-17(23)26-15-4-3-13(19)9-14(15)21/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyXIRXEUZMBPNQIX-UHFFFAOYSA-N
MW380.83 g/mol
LogP1.87
Rot. Bonds4

About ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate

ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate (PubChem CID 39068993) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
PubChem CID39068993
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Nameethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CC(=O)Oc3ccc(Cl)cc32)CC1
InChIInChI=1S/C18H21ClN2O5/c1-2-25-18(24)12-5-7-20(8-6-12)16(22)10-21-11-17(23)26-15-4-3-13(19)9-14(15)21/h3-4,9,12H,2,5-8,10-11H2,1H3
InChIKeyXIRXEUZMBPNQIX-UHFFFAOYSA-N
XLogP1.87
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-ethylacetamide
CID 39068952
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)-N,N-bis(2-methoxyethyl)acetamide
CID 39069021
ethyl 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]acetyl]piperidine-4-carboxylate
CID 46056192
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-[3-(4-chlorophenyl)propanoyl]piperidine-4-carboxylate
CID 35763528
ethyl 1-[2-(2-oxopiperidin-1-yl)acetyl]piperidine-4-carboxylate
CID 86982347
ethyl 1-[2-(5-chloro-2-hydroxybenzoyl)oxyacetyl]piperidine-4-carboxylate
CID 8604247
N,N-dimethyl-2-(6-methyl-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068928
ethyl 1-[2-(4-chloro-2-methyl-N-methylsulfonylanilino)acetyl]piperidine-4-carboxylate
CID 126032460
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
ethyl 1-[2-[(4-chlorophenyl)methyl-methylsulfonylamino]acetyl]piperidine-4-carboxylate
CID 2967331

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate (CID 39068993) is ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2CC(=O)Oc3ccc(Cl)cc32)CC1.
What is the InChIKey of ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is XIRXEUZMBPNQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-2-25-18(24)12-5-7-20(8-6-12)16(22)10-21-11-17(23)26-15-4-3-13(19)9-14(15)21/h3-4,9,12H,2,5-8,10-11H2,1H3.
What are the key properties of ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate?
ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 380.83 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-(6-chloro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 39068993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).