(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C16H18ClNO3 — CID 6543960

IUPAC(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1)OC2=O
InChIInChI=1S/C16H18ClNO3/c1-14(2)15(3)7-8-16(14,21-13(15)20)12(19)18-11-6-4-5-10(17)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyOUTICLKBUIURAF-HOTGVXAUSA-N
MW307.78 g/mol
LogP3.40
Rot. Bonds2

About (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 6543960) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID6543960
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1)OC2=O
InChIInChI=1S/C16H18ClNO3/c1-14(2)15(3)7-8-16(14,21-13(15)20)12(19)18-11-6-4-5-10(17)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19)/t15-,16-/m0/s1
InChIKeyOUTICLKBUIURAF-HOTGVXAUSA-N
XLogP3.40
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-5,8,8-trimethyl-2,4-dioxo-3-oxabicyclo[3.2.1]octane-1-carboxamide
CID 4730804
(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
(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 10517458
(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,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
N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 23945554
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
N-(3-chlorophenyl)-3-hydroxyimino-4,7,7-trimethyl-2-oxobicyclo[2.2.1]heptane-1-carboxamide
CID 6838850
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
2-[(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)amino]benzoic acid
CID 19154635
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474

Frequently Asked Questions

What is the IUPAC name of (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 6543960) is (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@@]1(C(=O)Nc1cccc(Cl)c1)OC2=O.
What is the InChIKey of (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is OUTICLKBUIURAF-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-14(2)15(3)7-8-16(14,21-13(15)20)12(19)18-11-6-4-5-10(17)9-11/h4-6,9H,7-8H2,1-3H3,(H,18,19)/t15-,16-/m0/s1.
What are the key properties of (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 307.78 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 6543960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).