acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide

C25H37N3O5 — CID 171712512

IUPACacetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide
SMILESCC(=O)O.NC1(C(=O)N2CCC(Cc3ccc(C(=O)NC4CCOCC4)cc3)C2)CCCC1
InChIInChI=1S/C23H33N3O3.C2H4O2/c24-23(10-1-2-11-23)22(28)26-12-7-18(16-26)15-17-3-5-19(6-4-17)21(27)25-20-8-13-29-14-9-20;1-2(3)4/h3-6,18,20H,1-2,7-16,24H2,(H,25,27);1H3,(H,3,4)
InChIKeyVSLPGLZHOAHJLF-UHFFFAOYSA-N
MW459.59 g/mol
LogP2.35
Rot. Bonds5

About acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide

acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide (PubChem CID 171712512) has the molecular formula C25H37N3O5 and a molecular weight of 459.59 g/mol. Its IUPAC name is acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide.

Molecular Properties

Compound Nameacetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide
PubChem CID171712512
Molecular FormulaC25H37N3O5
Molecular Weight459.59 g/mol
Exact Mass459.27
IUPAC Nameacetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide
SMILESCC(=O)O.NC1(C(=O)N2CCC(Cc3ccc(C(=O)NC4CCOCC4)cc3)C2)CCCC1
InChIInChI=1S/C23H33N3O3.C2H4O2/c24-23(10-1-2-11-23)22(28)26-12-7-18(16-26)15-17-3-5-19(6-4-17)21(27)25-20-8-13-29-14-9-20;1-2(3)4/h3-6,18,20H,1-2,7-16,24H2,(H,25,27);1H3,(H,3,4)
InChIKeyVSLPGLZHOAHJLF-UHFFFAOYSA-N
XLogP2.35
TPSA121.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.59
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]phenyl]-1-morpholin-4-ylethanone;hydrochloride
CID 171712317
4-[(1-acetylpiperidin-4-yl)methyl]-N-cyclopropylbenzamide
CID 110198053
4-[(1-aminocyclopentanecarbonyl)amino]-N-(oxan-4-yl)benzamide
CID 119338734
acetic acid;[3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxyphenyl]-morpholin-4-ylmethanone
CID 171709821
(1-aminocyclopropyl)-[(3S)-3-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone
CID 59084329
(1-aminocyclobutyl)-[3-[(3,5-difluorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171712189
(1-aminocyclobutyl)-[3-[(4-fluoro-3-methylphenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
CID 171709660
tert-butyl N-[[4-[(3R)-3-benzylpyrrolidine-1-carbonyl]oxan-4-yl]methyl]carbamate
CID 99783017
N-[[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]methyl]benzamide
CID 119313487
methyl 3-[[1-(1-aminocyclobutanecarbonyl)pyrrolidin-3-yl]methyl]-4-methoxybenzoate;hydrochloride
CID 171712146
(1-aminocyclopentyl)-[3-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone;dihydrochloride
CID 171325435
[4-(aminomethyl)oxan-4-yl]-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]methanone;hydrochloride
CID 120930210

Frequently Asked Questions

What is the IUPAC name of acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide?
The IUPAC name of acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide (CID 171712512) is acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide.
What is the SMILES notation for acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide?
The canonical SMILES for acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide is CC(=O)O.NC1(C(=O)N2CCC(Cc3ccc(C(=O)NC4CCOCC4)cc3)C2)CCCC1.
What is the InChIKey of acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide?
The InChIKey is VSLPGLZHOAHJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O3.C2H4O2/c24-23(10-1-2-11-23)22(28)26-12-7-18(16-26)15-17-3-5-19(6-4-17)21(27)25-20-8-13-29-14-9-20;1-2(3)4/h3-6,18,20H,1-2,7-16,24H2,(H,25,27);1H3,(H,3,4).
What are the key properties of acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide?
acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide has a molecular weight of 459.59 g/mol, XLogP of 2.35, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;4-[[1-(1-aminocyclopentanecarbonyl)pyrrolidin-3-yl]methyl]-N-(oxan-4-yl)benzamide is sourced from PubChem (CID 171712512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).