tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid

C21H31N3O5 — CID 66775007

IUPACtert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCOc1ccc2c(c1)N(CCN1CCC(N(C(=O)O)C(C)(C)C)CC1)C(=O)CO2
InChIInChI=1S/C21H31N3O5/c1-21(2,3)24(20(26)27)15-7-9-22(10-8-15)11-12-23-17-13-16(28-4)5-6-18(17)29-14-19(23)25/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27)
InChIKeyNJWQGCBUBXUKGJ-UHFFFAOYSA-N
MW405.50 g/mol
LogP2.66
Rot. Bonds5

About tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid

tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid (PubChem CID 66775007) has the molecular formula C21H31N3O5 and a molecular weight of 405.50 g/mol. Its IUPAC name is tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
PubChem CID66775007
Molecular FormulaC21H31N3O5
Molecular Weight405.50 g/mol
Exact Mass405.23
IUPAC Nametert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid
SMILESCOc1ccc2c(c1)N(CCN1CCC(N(C(=O)O)C(C)(C)C)CC1)C(=O)CO2
InChIInChI=1S/C21H31N3O5/c1-21(2,3)24(20(26)27)15-7-9-22(10-8-15)11-12-23-17-13-16(28-4)5-6-18(17)29-14-19(23)25/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27)
InChIKeyNJWQGCBUBXUKGJ-UHFFFAOYSA-N
XLogP2.66
TPSA82.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.50
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid (CID 66775007) is tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid is COc1ccc2c(c1)N(CCN1CCC(N(C(=O)O)C(C)(C)C)CC1)C(=O)CO2.
What is the InChIKey of tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid?
The InChIKey is NJWQGCBUBXUKGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O5/c1-21(2,3)24(20(26)27)15-7-9-22(10-8-15)11-12-23-17-13-16(28-4)5-6-18(17)29-14-19(23)25/h5-6,13,15H,7-12,14H2,1-4H3,(H,26,27).
What are the key properties of tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid?
tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid has a molecular weight of 405.50 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[1-[2-(6-methoxy-3-oxo-1,4-benzoxazin-4-yl)ethyl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 66775007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).