ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C21H29N3O3 — CID 53385877

IUPACethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-2-27-21(26)24-17-8-9-18(24)13-19(12-17)23-11-10-16(14-23)22-20(25)15-6-4-3-5-7-15/h3-7,16-19H,2,8-14H2,1H3,(H,22,25)/t16-,17?,18?,19?/m1/s1
InChIKeyHBKRWXFJDGMODH-WYEIJNPQSA-N
MW371.48 g/mol
LogP2.64
Rot. Bonds4

About ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 53385877) has the molecular formula C21H29N3O3 and a molecular weight of 371.48 g/mol. Its IUPAC name is ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID53385877
Molecular FormulaC21H29N3O3
Molecular Weight371.48 g/mol
Exact Mass371.22
IUPAC Nameethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1C2CCC1CC(N1CC[C@@H](NC(=O)c3ccccc3)C1)C2
InChIInChI=1S/C21H29N3O3/c1-2-27-21(26)24-17-8-9-18(24)13-19(12-17)23-11-10-16(14-23)22-20(25)15-6-4-3-5-7-15/h3-7,16-19H,2,8-14H2,1H3,(H,22,25)/t16-,17?,18?,19?/m1/s1
InChIKeyHBKRWXFJDGMODH-WYEIJNPQSA-N
XLogP2.64
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Related Compounds

VU 0357017 Hydrochloride
CID 25010775
tert-butyl 4-[(benzoylamino)methyl]tetrahydro-1(2H)-pyridinecarboxylate
CID 2810470
Ethyl 4-(2-(2-methylbenzamido)ethylamino)piperidine-1-carboxylate
CID 25010776
N-(1-Acetylpiperidin-4-yl)benzamide
CID 20754800
methyl N-[2-[(1S,5R)-3-(3-carbamoylphenyl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]-N-(cyclohexylmethyl)carbamate
CID 155542270
Ethyl 4-[2-[(2-fluorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2568966
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-3-(trifluoromethyl)benzamide
CID 2801489
Tert-butyl 4-(2-benzamidoethyl)piperazine-1-carboxylate hydrochloride
CID 2822266
N-(8-Benzyl-8-aza-bicyclo[3.2.1]oct-3-yl)-3-fluoro-benzamide
CID 3217171
4-methyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)benzamide
CID 5241645
3-methyl-N-(8-methyl-8-azabicyclo[3.2.1]oct-3-yl)benzamide
CID 19582706
N-((S)-3-Amino-4-oxo-4-piperidin-1-yl-butyl)-benzamide
CID 11300739

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 53385877) is ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1C2CCC1CC(N1CC[C@@H](NC(=O)c3ccccc3)C1)C2.
What is the InChIKey of ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is HBKRWXFJDGMODH-WYEIJNPQSA-N. The full InChI is InChI=1S/C21H29N3O3/c1-2-27-21(26)24-17-8-9-18(24)13-19(12-17)23-11-10-16(14-23)22-20(25)15-6-4-3-5-7-15/h3-7,16-19H,2,8-14H2,1H3,(H,22,25)/t16-,17?,18?,19?/m1/s1.
What are the key properties of ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 371.48 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3R)-3-benzamidopyrrolidin-1-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 53385877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).