(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide

C19H26ClNO4 — CID 24824147

IUPAC(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
SMILESCOc1ccc(COC[C@H]2O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]2Cl)cc1
InChIInChI=1S/C19H26ClNO4/c1-21(2)19(22)17-7-5-4-6-16(20)18(25-17)13-24-12-14-8-10-15(23-3)11-9-14/h4-5,8-11,16-18H,6-7,12-13H2,1-3H3/b5-4-/t16-,17-,18-/m1/s1
InChIKeyVVIHSLYPGDNLKN-RHIRGMCDSA-N
MW367.87 g/mol
LogP3.01
Rot. Bonds6

About (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide

(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (PubChem CID 24824147) has the molecular formula C19H26ClNO4 and a molecular weight of 367.87 g/mol. Its IUPAC name is (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.

Molecular Properties

Compound Name(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
PubChem CID24824147
Molecular FormulaC19H26ClNO4
Molecular Weight367.87 g/mol
Exact Mass367.16
IUPAC Name(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide
SMILESCOc1ccc(COC[C@H]2O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]2Cl)cc1
InChIInChI=1S/C19H26ClNO4/c1-21(2)19(22)17-7-5-4-6-16(20)18(25-17)13-24-12-14-8-10-15(23-3)11-9-14/h4-5,8-11,16-18H,6-7,12-13H2,1-3H3/b5-4-/t16-,17-,18-/m1/s1
InChIKeyVVIHSLYPGDNLKN-RHIRGMCDSA-N
XLogP3.01
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.87
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S,5S)-5-[(4-methoxyphenyl)methoxymethyl]oxolane-2,4-diol
CID 171123464
[(2S,3R,4S,5S,6R)-4-methoxy-6-[(4-methoxyphenyl)methoxymethyl]-3,5-dimethyloxan-2-yl]methanol
CID 102300419
(2R,3S,5S)-2-fluoro-3,4,5-tris[(4-methoxyphenyl)methoxy]-6-[(4-methoxyphenyl)methoxymethyl]oxane
CID 45039283
(2S,3R,5Z,9S)-2-[(4-methoxyphenyl)methoxymethyl]-9-(phenylmethoxymethyl)-2,3,4,7,8,9-hexahydrooxonin-3-ol
CID 134931156
[(2S,3S)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxiran-2-yl]methanol
CID 11053700
(2S,3R,4R)-3,4-bis[(4-methoxyphenyl)methoxy]-2-[(4-methoxyphenyl)methoxymethyl]-5-methyloxolane
CID 59994424
(2S,3R,4S,5R,6R)-3-[(4-methoxyphenyl)methoxy]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-ol
CID 171125035
(2R,7S)-7-[(1S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypropyl]-N,N-dimethyl-5-triethylsilyl-2,3,6,7-tetrahydrooxepine-2-carboxamide
CID 11421704
[(1S,2S,6S)-2-(4-methoxyphenyl)-6-[(4-methoxyphenyl)methoxymethyl]cyclohex-3-en-1-yl]-phenylmethanone
CID 177413376
6-[(4-methoxyphenyl)methoxymethyl]-4-prop-2-enoxyoxane-2,3,5-triol
CID 171126360
(2R,3R,4S,5S,6R)-3-[(4-methoxyphenyl)methoxy]-2-methylsulfanyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 10864943
(2S,3R)-2-(chloromethyl)-3-[2-[(4-methoxyphenyl)methoxy]ethyl]oxirane
CID 102400251

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The IUPAC name of (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide (CID 24824147) is (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide.
What is the SMILES notation for (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The canonical SMILES for (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide is COc1ccc(COC[C@H]2O[C@@H](C(=O)N(C)C)C/C=C\C[C@H]2Cl)cc1.
What is the InChIKey of (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
The InChIKey is VVIHSLYPGDNLKN-RHIRGMCDSA-N. The full InChI is InChI=1S/C19H26ClNO4/c1-21(2)19(22)17-7-5-4-6-16(20)18(25-17)13-24-12-14-8-10-15(23-3)11-9-14/h4-5,8-11,16-18H,6-7,12-13H2,1-3H3/b5-4-/t16-,17-,18-/m1/s1.
What are the key properties of (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide?
(2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide has a molecular weight of 367.87 g/mol, XLogP of 3.01, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5Z,8R)-3-chloro-2-[(4-methoxyphenyl)methoxymethyl]-N,N-dimethyl-3,4,7,8-tetrahydro-2H-oxocine-8-carboxamide is sourced from PubChem (CID 24824147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).