[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate

C22H26ClN3O3 — CID 25026014

IUPAC[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H]2CCCN2C(C(N)=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-2-15-9-11-16(12-10-15)25-22(28)29-14-17-6-5-13-26(17)20(21(24)27)18-7-3-4-8-19(18)23/h3-4,7-12,17,20H,2,5-6,13-14H2,1H3,(H2,24,27)(H,25,28)/t17-,20?/m0/s1
InChIKeyCGODFJVVOCEPCK-DIMJTDRSSA-N
MW415.92 g/mol
LogP4.14
Rot. Bonds7

About [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate

[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate (PubChem CID 25026014) has the molecular formula C22H26ClN3O3 and a molecular weight of 415.92 g/mol. Its IUPAC name is [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate.

Molecular Properties

Compound Name[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
PubChem CID25026014
Molecular FormulaC22H26ClN3O3
Molecular Weight415.92 g/mol
Exact Mass415.17
IUPAC Name[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
SMILESCCc1ccc(NC(=O)OC[C@@H]2CCCN2C(C(N)=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H26ClN3O3/c1-2-15-9-11-16(12-10-15)25-22(28)29-14-17-6-5-13-26(17)20(21(24)27)18-7-3-4-8-19(18)23/h3-4,7-12,17,20H,2,5-6,13-14H2,1H3,(H2,24,27)(H,25,28)/t17-,20?/m0/s1
InChIKeyCGODFJVVOCEPCK-DIMJTDRSSA-N
XLogP4.14
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[1-(2-aminoacetyl)-3-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-3-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163088
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(4-amino-2-hydroxybutanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163369
[(2S,4R)-4-amino-1-[(2-chlorophenyl)methyl-formylamino]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate
CID 87761367
2-[1-(2-aminoacetyl)-4-[(2-chlorophenyl)methylcarbamoyl]piperidin-4-yl]ethyl N-(4-ethylphenyl)carbamate
CID 59778578
[4-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]-1-(2-amino-3-cyanopropanoyl)piperidin-4-yl]methyl N-(4-ethylphenyl)carbamate
CID 69163426
(1-benzylpiperidin-3-yl)methyl N-(4-propan-2-ylphenyl)carbamate
CID 162670860
9H-fluoren-9-ylmethyl N-(4-chlorophenyl)carbamate
CID 12841540
N-(4-ethylphenyl)-2-(1-methylpyrrolidin-2-yl)acetamide
CID 110857805
(1,2-dimethylpyrazolidin-3-yl)methyl N-phenylcarbamate
CID 12650344
N-(4-ethylphenyl)-2-[(2S)-2-methylpyrrolidin-1-yl]acetamide
CID 95774756
1-[1-(2-chlorophenyl)ethyl]-3-[4-(3-oxo-3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 60577236
[(1R,9aR)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizin-1-yl]methyl N-(3,4-dichlorophenyl)carbamate
CID 11874209

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The IUPAC name of [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate (CID 25026014) is [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate.
What is the SMILES notation for [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The canonical SMILES for [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate is CCc1ccc(NC(=O)OC[C@@H]2CCCN2C(C(N)=O)c2ccccc2Cl)cc1.
What is the InChIKey of [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
The InChIKey is CGODFJVVOCEPCK-DIMJTDRSSA-N. The full InChI is InChI=1S/C22H26ClN3O3/c1-2-15-9-11-16(12-10-15)25-22(28)29-14-17-6-5-13-26(17)20(21(24)27)18-7-3-4-8-19(18)23/h3-4,7-12,17,20H,2,5-6,13-14H2,1H3,(H2,24,27)(H,25,28)/t17-,20?/m0/s1.
What are the key properties of [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate?
[(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate has a molecular weight of 415.92 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[2-amino-1-(2-chlorophenyl)-2-oxoethyl]pyrrolidin-2-yl]methyl N-(4-ethylphenyl)carbamate is sourced from PubChem (CID 25026014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).