2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid

C18H25NO4 — CID 164637503

IUPAC2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
SMILESCO[C@@]1(C)CCCN(C(=O)CCc2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-18(23-2)10-5-12-19(13-11-18)16(20)9-8-14-6-3-4-7-15(14)17(21)22/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyZWGZBLLOTZHMQH-SFHVURJKSA-N
MW319.40 g/mol
LogP2.73
Rot. Bonds5

About 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid

2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid (PubChem CID 164637503) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
PubChem CID164637503
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid
SMILESCO[C@@]1(C)CCCN(C(=O)CCc2ccccc2C(=O)O)CC1
InChIInChI=1S/C18H25NO4/c1-18(23-2)10-5-12-19(13-11-18)16(20)9-8-14-6-3-4-7-15(14)17(21)22/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,22)/t18-/m0/s1
InChIKeyZWGZBLLOTZHMQH-SFHVURJKSA-N
XLogP2.73
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-methoxy-4-methylazepan-1-yl)-3-pyridin-3-ylpropan-1-one
CID 136539071
2-[3-(4-benzoyl-1,4-diazepan-1-yl)-3-oxopropyl]benzoic acid
CID 120549443
3-(2-aminophenyl)-1-(4,4-dimethylazepan-1-yl)propan-1-one
CID 65282012
3-(2-aminophenyl)-1-(4-hydroxy-4-methylazepan-1-yl)propan-1-one
CID 107404224
2-[2-(3,3-dimethylpiperidin-1-yl)-2-oxoethyl]benzoic acid
CID 115923844
1-(4,4-dimethoxypiperidin-1-yl)-3-(2-fluorophenyl)propan-1-one
CID 112534879
2-(3-oxo-3-spiro[chromene-2,4'-piperidine]-1'-ylpropyl)benzoic acid
CID 167949320
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
2-[2-(aminomethyl)phenoxy]-1-(3-methoxy-3-methylpiperidin-1-yl)ethanone
CID 107390358
3-(2-aminophenyl)-1-(4,4-diethylpiperidin-1-yl)propan-1-one
CID 63162343
methyl 4-[4-[3-(2-methylphenyl)propanoyl]-1,4-diazepan-1-yl]-4-oxobutanoate
CID 110797661

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid?
The IUPAC name of 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid (CID 164637503) is 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid?
The canonical SMILES for 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid is CO[C@@]1(C)CCCN(C(=O)CCc2ccccc2C(=O)O)CC1.
What is the InChIKey of 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid?
The InChIKey is ZWGZBLLOTZHMQH-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(23-2)10-5-12-19(13-11-18)16(20)9-8-14-6-3-4-7-15(14)17(21)22/h3-4,6-7H,5,8-13H2,1-2H3,(H,21,22)/t18-/m0/s1.
What are the key properties of 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid?
2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid has a molecular weight of 319.40 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4S)-4-methoxy-4-methylazepan-1-yl]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 164637503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).