N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

C20H28ClN3O3 — CID 154871382

IUPACN-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESNCCC1CCC(NC(=O)C(=O)N2C[C@@H](CO)[C@H](c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C20H28ClN3O3/c21-16-4-2-14(3-5-16)18-11-24(10-15(18)12-25)20(27)19(26)23-17-6-1-13(9-17)7-8-22/h2-5,13,15,17-18,25H,1,6-12,22H2,(H,23,26)/t13?,15-,17?,18-/m0/s1
InChIKeyDOUYHGRVADPPOL-NAIXVUCJSA-N
MW393.92 g/mol
LogP1.51
Rot. Bonds5

About N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide

N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (PubChem CID 154871382) has the molecular formula C20H28ClN3O3 and a molecular weight of 393.92 g/mol. Its IUPAC name is N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.

Molecular Properties

Compound NameN-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
PubChem CID154871382
Molecular FormulaC20H28ClN3O3
Molecular Weight393.92 g/mol
Exact Mass393.18
IUPAC NameN-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide
SMILESNCCC1CCC(NC(=O)C(=O)N2C[C@@H](CO)[C@H](c3ccc(Cl)cc3)C2)C1
InChIInChI=1S/C20H28ClN3O3/c21-16-4-2-14(3-5-16)18-11-24(10-15(18)12-25)20(27)19(26)23-17-6-1-13(9-17)7-8-22/h2-5,13,15,17-18,25H,1,6-12,22H2,(H,23,26)/t13?,15-,17?,18-/m0/s1
InChIKeyDOUYHGRVADPPOL-NAIXVUCJSA-N
XLogP1.51
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-aminoethyl)cyclopentyl]-2-(2-chlorothiophen-3-yl)acetamide
CID 166305707
3-[[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]propanoic acid
CID 122018964
[(3R,4S)-4-(4-chlorophenyl)-1-methylpyrrolidin-3-yl]methanol
CID 124675472
[1-(4-chlorophenyl)cyclopropyl]-[(3S,4R)-3-(hydroxymethyl)-4-phenylpyrrolidin-1-yl]methanone
CID 66662384
N-[3-(2-aminoethyl)cyclopentyl]-2-(6-methyl-3-pyridinyl)acetamide
CID 166276884
2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylic acid
CID 81020573
2-[(1R,3S,4R)-4-amino-3-(4-chlorophenyl)cyclohexyl]acetic acid
CID 123983611
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-2-(4-chlorophenyl)ethanone;hydrochloride
CID 120744403
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735068
4-(2-aminoethyl)-3-(4-fluorophenyl)piperidine-1-carboxamide
CID 169224360
methyl (2R)-2-(4-chlorophenyl)-4-propylcyclohexane-1-carboxylate
CID 171633291
N-[5-[(3S,4R)-1-[(3R)-3-amino-4-(4-chlorophenyl)butanoyl]-4-(hydroxymethyl)pyrrolidin-3-yl]-2-chlorophenyl]acetamide
CID 118717750

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The IUPAC name of N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide (CID 154871382) is N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide.
What is the SMILES notation for N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The canonical SMILES for N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is NCCC1CCC(NC(=O)C(=O)N2C[C@@H](CO)[C@H](c3ccc(Cl)cc3)C2)C1.
What is the InChIKey of N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
The InChIKey is DOUYHGRVADPPOL-NAIXVUCJSA-N. The full InChI is InChI=1S/C20H28ClN3O3/c21-16-4-2-14(3-5-16)18-11-24(10-15(18)12-25)20(27)19(26)23-17-6-1-13(9-17)7-8-22/h2-5,13,15,17-18,25H,1,6-12,22H2,(H,23,26)/t13?,15-,17?,18-/m0/s1.
What are the key properties of N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide?
N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide has a molecular weight of 393.92 g/mol, XLogP of 1.51, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-aminoethyl)cyclopentyl]-2-[(3R,4S)-3-(4-chlorophenyl)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoacetamide is sourced from PubChem (CID 154871382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).