(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C17H20ClNO4 — CID 7371892

IUPAC(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyYNEDRUMQAYKKRS-DLBZAZTESA-N
MW337.80 g/mol
LogP3.41
Rot. Bonds3

About (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 7371892) has the molecular formula C17H20ClNO4 and a molecular weight of 337.80 g/mol. Its IUPAC name is (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID7371892
Molecular FormulaC17H20ClNO4
Molecular Weight337.80 g/mol
Exact Mass337.11
IUPAC Name(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C
InChIInChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)/t16-,17+/m0/s1
InChIKeyYNEDRUMQAYKKRS-DLBZAZTESA-N
XLogP3.41
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.80
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide with MolForge

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Related Compounds

(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)-N-(2,4-difluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558833
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2972132
N-(5-chloro-2-methoxyphenyl)-4-methylpiperidine-4-carboxamide
CID 55179477
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348
N-(5-chloro-2-methoxyphenyl)-15,18,18-trimethyl-7,9-dioxa-3,13-diazapentacyclo[13.2.1.02,14.04,12.06,10]octadeca-2,4,6(10),11,13-pentaene-1-carboxamide
CID 3271491
(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
1-N'-(5-chloro-2-methylphenyl)-1-N-(2-methoxy-5-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108982691
(1S,4S)-N-(2-bromo-5-nitrophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98085965
N-(5-chloro-2-methoxyphenyl)-3-propylpyrrolidine-3-carboxamide
CID 63140833

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 7371892) is (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is COc1ccc(Cl)cc1NC(=O)[C@@]12CC[C@@](C)(C(=O)O1)C2(C)C.
What is the InChIKey of (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is YNEDRUMQAYKKRS-DLBZAZTESA-N. The full InChI is InChI=1S/C17H20ClNO4/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)19-11-9-10(18)5-6-12(11)22-4/h5-6,9H,7-8H2,1-4H3,(H,19,20)/t16-,17+/m0/s1.
What are the key properties of (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 337.80 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(5-chloro-2-methoxyphenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 7371892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).