(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide

C22H27N3O3 — CID 175660440

IUPAC(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CC(=O)N2C[C@H](C(N)=O)[C@@H](c3ccc(CN)cc3)C2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-18-9-5-15(6-10-18)11-21(26)25-13-19(20(14-25)22(24)27)17-7-3-16(12-23)4-8-17/h3-10,19-20H,2,11-14,23H2,1H3,(H2,24,27)/t19-,20+/m1/s1
InChIKeyHRJSRFCRLKJKIO-UXHICEINSA-N
MW381.48 g/mol
LogP1.81
Rot. Bonds7

About (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide

(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide (PubChem CID 175660440) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide
PubChem CID175660440
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide
SMILESCCOc1ccc(CC(=O)N2C[C@H](C(N)=O)[C@@H](c3ccc(CN)cc3)C2)cc1
InChIInChI=1S/C22H27N3O3/c1-2-28-18-9-5-15(6-10-18)11-21(26)25-13-19(20(14-25)22(24)27)17-7-3-16(12-23)4-8-17/h3-10,19-20H,2,11-14,23H2,1H3,(H2,24,27)/t19-,20+/m1/s1
InChIKeyHRJSRFCRLKJKIO-UXHICEINSA-N
XLogP1.81
TPSA98.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide 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

1-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-(4-ethoxyphenyl)ethanone
CID 110866761
(3S,4R)-1-[2-(4-fluorophenyl)acetyl]-4-(4-methoxyphenyl)pyrrolidine-3-carboxylic acid
CID 16668462
1-(4-aminopiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 82365897
ethyl 4-[2-(4-ethoxyphenyl)acetyl]piperazine-1-carboxylate
CID 78784884
1-(3,5-dimethyl-4-phenylpiperazin-1-yl)-2-(4-ethoxyphenyl)ethanone
CID 110602258
2-[4-(aminomethyl)phenyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 63589232
ethyl 4-[2-(4-ethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110808925
(3S,4R)-1-acetyl-4-[4-(methylaminomethyl)phenyl]pyrrolidine-3-carboxamide
CID 110082220
1-[2-(4-ethoxyphenyl)acetyl]piperidine-4-carboxylic acid
CID 43238969
1-[2-(4-ethoxyphenyl)acetyl]piperidine-3-carbonitrile
CID 91774861
2-(4-ethoxyphenyl)-1-[3-(4-fluorophenyl)sulfonylazetidin-1-yl]ethanone
CID 90592934
1-[3-(4-chlorophenyl)azepan-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 121146543

Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide (CID 175660440) is (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide is CCOc1ccc(CC(=O)N2C[C@H](C(N)=O)[C@@H](c3ccc(CN)cc3)C2)cc1.
What is the InChIKey of (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide?
The InChIKey is HRJSRFCRLKJKIO-UXHICEINSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-2-28-18-9-5-15(6-10-18)11-21(26)25-13-19(20(14-25)22(24)27)17-7-3-16(12-23)4-8-17/h3-10,19-20H,2,11-14,23H2,1H3,(H2,24,27)/t19-,20+/m1/s1.
What are the key properties of (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide?
(3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide has a molecular weight of 381.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-[4-(aminomethyl)phenyl]-1-[2-(4-ethoxyphenyl)acetyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 175660440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).