ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate

C21H24N2O4 — CID 126431731

IUPACethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)NC[C@@]3(O)CCNC3)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-27-20(25)18-9-5-16(6-10-18)15-3-7-17(8-4-15)19(24)23-14-21(26)11-12-22-13-21/h3-10,22,26H,2,11-14H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyGECYKCBJZQTXEF-OAQYLSRUSA-N
MW368.43 g/mol
LogP1.98
Rot. Bonds6

About ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate

ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate (PubChem CID 126431731) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
PubChem CID126431731
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Nameethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(C(=O)NC[C@@]3(O)CCNC3)cc2)cc1
InChIInChI=1S/C21H24N2O4/c1-2-27-20(25)18-9-5-16(6-10-18)15-3-7-17(8-4-15)19(24)23-14-21(26)11-12-22-13-21/h3-10,22,26H,2,11-14H2,1H3,(H,23,24)/t21-/m1/s1
InChIKeyGECYKCBJZQTXEF-OAQYLSRUSA-N
XLogP1.98
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-(2,4,5-trimethylphenyl)benzamide
CID 119059858
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-4-(4-methylsulfonylphenyl)benzamide
CID 126448894
4-(4,6-dimethoxypyrimidin-2-yl)-N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]benzamide
CID 126441939
N-[(3-hydroxypyrrolidin-3-yl)methyl]-4-methylsulfonylbenzamide
CID 114760745
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide
CID 121499472
5-[4-[(3-hydroxypyrrolidin-3-yl)methylcarbamoyl]phenyl]thiophene-2-carboxamide;hydrochloride
CID 154905723
4-(4,6-dimethoxypyrimidin-2-yl)-N-[(3-hydroxypyrrolidin-3-yl)methyl]benzamide;formic acid
CID 154905103
4-[4-(difluoromethoxy)phenyl]-N-[[(3R)-3-hydroxypiperidin-3-yl]methyl]benzamide
CID 125448120
methyl 2-[4-[(3-hydroxypiperidin-3-yl)methylcarbamoyl]phenyl]benzoate
CID 119067850
N-[[(3R)-3-hydroxypyrrolidin-3-yl]methyl]-4-piperidin-1-ylbenzamide
CID 99942311
N-[(3-hydroxypyrrolidin-3-yl)methyl]-2,4-dimethylbenzamide
CID 114760620
N-[[(3S)-3-hydroxypyrrolidin-3-yl]methyl]-3-[4-[2-(methylamino)-2-oxoethyl]phenyl]benzamide
CID 126447612

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate?
The IUPAC name of ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate (CID 126431731) is ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate.
What is the SMILES notation for ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate?
The canonical SMILES for ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate is CCOC(=O)c1ccc(-c2ccc(C(=O)NC[C@@]3(O)CCNC3)cc2)cc1.
What is the InChIKey of ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate?
The InChIKey is GECYKCBJZQTXEF-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-2-27-20(25)18-9-5-16(6-10-18)15-3-7-17(8-4-15)19(24)23-14-21(26)11-12-22-13-21/h3-10,22,26H,2,11-14H2,1H3,(H,23,24)/t21-/m1/s1.
What are the key properties of ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate?
ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate has a molecular weight of 368.43 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[[(3R)-3-hydroxypyrrolidin-3-yl]methylcarbamoyl]phenyl]benzoate is sourced from PubChem (CID 126431731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).