(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

C18H21NO7 — CID 135093933

IUPAC(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)ccc1OC(C)C
InChIInChI=1S/C18H21NO7/c1-10(2)26-12-5-4-11(6-13(12)25-3)14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-6,10H,7-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+
InChIKeyUQKNKQURLLBCOO-HDICACEKSA-N
MW363.37 g/mol
LogP1.48
Rot. Bonds6

About (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid

(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (PubChem CID 135093933) has the molecular formula C18H21NO7 and a molecular weight of 363.37 g/mol. Its IUPAC name is (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
PubChem CID135093933
Molecular FormulaC18H21NO7
Molecular Weight363.37 g/mol
Exact Mass363.13
IUPAC Name(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid
SMILESCOc1cc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)ccc1OC(C)C
InChIInChI=1S/C18H21NO7/c1-10(2)26-12-5-4-11(6-13(12)25-3)14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-6,10H,7-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+
InChIKeyUQKNKQURLLBCOO-HDICACEKSA-N
XLogP1.48
TPSA113.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3,9-diazaspiro[5.5]undecan-3-yl-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 119047693
(4-benzyl-1,4-diazepan-1-yl)-(3-methoxy-4-propan-2-yloxyphenyl)methanone
CID 51279436
(3-amino-3-propan-2-ylazetidin-1-yl)-(3-hydroxy-4-methoxyphenyl)methanone
CID 79732255
(3-methoxy-4-propan-2-yloxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 2103456
1-[(3-methoxy-4-propan-2-yloxybenzoyl)-methylamino]cyclohexane-1-carboxylic acid
CID 120539762
[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-phenylmethanone
CID 1074740
6-fluoro-1'-(3-methoxy-4-propan-2-yloxybenzoyl)spiro[3H-chromene-2,4'-piperidine]-4-one
CID 130364196
(3,3-difluoroazetidin-1-yl)-(4-ethyl-3-methoxyphenyl)methanone
CID 166828507
(3-methoxy-4-propan-2-yloxyphenyl)-[6-(trifluoromethyl)spiro[3,4-dihydro-2H-pyrrolo[1,2-a]pyrazine-1,4'-piperidine]-1'-yl]methanone
CID 59053851
N'-acetyl-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 46656614
(3,4-dimethoxyphenyl)-(3,4,5-trimethylpiperazin-1-yl)methanone
CID 110662312
(3S,4S)-1-[4-(difluoromethoxy)-3-methoxybenzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952594

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The IUPAC name of (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid (CID 135093933) is (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid.
What is the SMILES notation for (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The canonical SMILES for (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is COc1cc(C(=O)N2C[C@@]3(C(=O)O)C[C@@]3(C(=O)O)C2)ccc1OC(C)C.
What is the InChIKey of (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
The InChIKey is UQKNKQURLLBCOO-HDICACEKSA-N. The full InChI is InChI=1S/C18H21NO7/c1-10(2)26-12-5-4-11(6-13(12)25-3)14(20)19-8-17(15(21)22)7-18(17,9-19)16(23)24/h4-6,10H,7-9H2,1-3H3,(H,21,22)(H,23,24)/t17-,18+.
What are the key properties of (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid?
(1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid has a molecular weight of 363.37 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(3-methoxy-4-propan-2-yloxybenzoyl)-3-azabicyclo[3.1.0]hexane-1,5-dicarboxylic acid is sourced from PubChem (CID 135093933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).