methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

C18H21NO5 — CID 6544491

IUPACmethyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-16(2)17(3)9-10-18(16,24-15(17)22)14(21)19-12-7-5-11(6-8-12)13(20)23-4/h5-8H,9-10H2,1-4H3,(H,19,21)/t17-,18-/m0/s1
InChIKeyNEJXBAANLOXDNA-ROUUACIJSA-N
MW331.37 g/mol
LogP2.53
Rot. Bonds3

About methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate

methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (PubChem CID 6544491) has the molecular formula C18H21NO5 and a molecular weight of 331.37 g/mol. Its IUPAC name is methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
PubChem CID6544491
Molecular FormulaC18H21NO5
Molecular Weight331.37 g/mol
Exact Mass331.14
IUPAC Namemethyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)cc1
InChIInChI=1S/C18H21NO5/c1-16(2)17(3)9-10-18(16,24-15(17)22)14(21)19-12-7-5-11(6-8-12)13(20)23-4/h5-8H,9-10H2,1-4H3,(H,19,21)/t17-,18-/m0/s1
InChIKeyNEJXBAANLOXDNA-ROUUACIJSA-N
XLogP2.53
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.37
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate with MolForge

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Related Compounds

(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 10517458
4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 53263044
(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 176542286
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543960
4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 150598750
(1R,4R)-N-[2-methoxy-4-[3-methoxy-4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]phenyl]-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98086008
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 7371892
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The IUPAC name of methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate (CID 6544491) is methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The canonical SMILES for methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is COC(=O)c1ccc(NC(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)cc1.
What is the InChIKey of methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
The InChIKey is NEJXBAANLOXDNA-ROUUACIJSA-N. The full InChI is InChI=1S/C18H21NO5/c1-16(2)17(3)9-10-18(16,24-15(17)22)14(21)19-12-7-5-11(6-8-12)13(20)23-4/h5-8H,9-10H2,1-4H3,(H,19,21)/t17-,18-/m0/s1.
What are the key properties of methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate?
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate has a molecular weight of 331.37 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate is sourced from PubChem (CID 6544491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).