(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C18H23NO5 — CID 134880764

IUPAC(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H]3OC(=O)[C@@]32[C@@H](O)C(C)C)cc1
InChIInChI=1S/C18H23NO5/c1-10(2)14(20)18-15(24-17(18)22)11(3)16(21)19(18)9-12-5-7-13(23-4)8-6-12/h5-8,10-11,14-15,20H,9H2,1-4H3/t11-,14+,15+,18-/m1/s1
InChIKeySRDLBDHGBCQKRA-WHTWZSQMSA-N
MW333.38 g/mol
LogP1.35
Rot. Bonds5

About (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 134880764) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID134880764
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCOc1ccc(CN2C(=O)[C@H](C)[C@@H]3OC(=O)[C@@]32[C@@H](O)C(C)C)cc1
InChIInChI=1S/C18H23NO5/c1-10(2)14(20)18-15(24-17(18)22)11(3)16(21)19(18)9-12-5-7-13(23-4)8-6-12/h5-8,10-11,14-15,20H,9H2,1-4H3/t11-,14+,15+,18-/m1/s1
InChIKeySRDLBDHGBCQKRA-WHTWZSQMSA-N
XLogP1.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1S,4R,7R,8R)-5-[(4-methoxyphenyl)methyl]-7-methyl-3,6-dioxo-1-propan-2-yl-2-oxa-5-azaspiro[3.4]octan-8-yl] trifluoromethanesulfonate
CID 11705378
Ethyl 1-(4-methoxybenzoyl)-2-methylpyrrolidine-2-carboxylate
CID 49789591
(2S*,4S*,5R*)-2-ethyl-4-{[ethyl(2-hydroxyethyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56741503
(2S*,4S*,5R*)-2-ethyl-4-{[(3-hydroxypropyl)(methyl)amino]carbonyl}-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56741950
(2S*,4S*,5R*)-4-{[(carboxymethyl)(methyl)amino]carbonyl}-2-ethyl-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56744119
(2S,4S,5R)-2-ethyl-4-[2-methoxyethyl(methyl)carbamoyl]-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56745495
(2S*,4S*,5R*)-2-ethyl-4-({[2-hydroxy-1-(hydroxymethyl)ethyl]amino}carbonyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56750191
(2S,4S,5R)-2-ethyl-4-(3-hydroxypropylcarbamoyl)-5-(4-methoxyphenyl)-1-methylpyrrolidine-2-carboxylic acid
CID 56752817
tert-butyl (3R,3aR,6aS)-3-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxo-3a,4-dihydro-3H-furo[3,4-b]pyrrole-6a-carboxylate
CID 11188920
methyl (2R,3S,4R)-2-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-3-hydroxy-4-(2-hydroxyethyl)-1-[(4-methoxyphenyl)methyl]-3-methyl-5-oxopyrrolidine-2-carboxylate
CID 11259408
2-O-benzyl 2-O'-tert-butyl (2S,4R)-1-[(4-methoxyphenyl)methyl]-3-methylidene-5-oxo-4-(2-oxoethyl)pyrrolidine-2,2-dicarboxylate
CID 11375322
methyl (4aR,7R,7aS)-7-[(S)-[(1S)-cyclohex-2-en-1-yl]-hydroxymethyl]-6-[(4-methoxyphenyl)methyl]-2,2,7a-trimethyl-5-oxo-4,4a-dihydro-3H-oxasilino[5,6-c]pyrrole-7-carboxylate
CID 11488679

Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 134880764) is (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is COc1ccc(CN2C(=O)[C@H](C)[C@@H]3OC(=O)[C@@]32[C@@H](O)C(C)C)cc1.
What is the InChIKey of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is SRDLBDHGBCQKRA-WHTWZSQMSA-N. The full InChI is InChI=1S/C18H23NO5/c1-10(2)14(20)18-15(24-17(18)22)11(3)16(21)19(18)9-12-5-7-13(23-4)8-6-12/h5-8,10-11,14-15,20H,9H2,1-4H3/t11-,14+,15+,18-/m1/s1.
What are the key properties of (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 333.38 g/mol, XLogP of 1.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-2-[(4-methoxyphenyl)methyl]-4-methyl-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 134880764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).