(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

C15H22ClN3O2 — CID 118759681

IUPAC(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-21-7-6-18-15(20)14-8-12(17)10-19(14)9-11-4-2-3-5-13(11)16/h2-5,12,14H,6-10,17H2,1H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyVITDWDXVJFIGBQ-JSGCOSHPSA-N
MW311.81 g/mol
LogP1.00
Rot. Bonds6

About (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide

(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (PubChem CID 118759681) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
PubChem CID118759681
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1Cl
InChIInChI=1S/C15H22ClN3O2/c1-21-7-6-18-15(20)14-8-12(17)10-19(14)9-11-4-2-3-5-13(11)16/h2-5,12,14H,6-10,17H2,1H3,(H,18,20)/t12-,14-/m0/s1
InChIKeyVITDWDXVJFIGBQ-JSGCOSHPSA-N
XLogP1.00
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S,4S)-4-[(1-benzylpiperidin-4-yl)amino]-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide
CID 45243303
(2S,4S)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(5-methylthiophen-2-yl)methylamino]pyrrolidine-2-carboxamide
CID 118755722
(2S,4R)-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methoxy-3-methylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 126467521
(2S,4S)-4-amino-1-benzyl-N-ethylpyrrolidine-2-carboxamide
CID 118759074
1-[(2-chlorophenyl)methyl]-N-(2-hydroxyethyl)-4-methylpiperazine-2-carboxamide
CID 10710197
(2S,4S)-4-amino-N-ethyl-1-[[2-(2-phenylethynyl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 56713290
methyl 1-[(2-chlorophenyl)methyl]-4-hydroxypyrrolidine-2-carboxylate
CID 112632963
N'-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)oxamide
CID 44996627
(2S,4S)-4-amino-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 118760263
3-[1-[(2-chlorophenyl)methyl]piperidin-4-yl]-N-(2-methoxyethyl)propanamide
CID 56704613
(2S,4S)-4-amino-N-methyl-1-[(2-phenylphenyl)methyl]pyrrolidine-2-carboxamide
CID 56701641
(2S,4S)-1-[(2-chlorophenyl)methyl]-4-(cycloheptylamino)-N-ethylpyrrolidine-2-carboxamide
CID 118755255

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide (CID 118759681) is (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](N)CN1Cc1ccccc1Cl.
What is the InChIKey of (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
The InChIKey is VITDWDXVJFIGBQ-JSGCOSHPSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-21-7-6-18-15(20)14-8-12(17)10-19(14)9-11-4-2-3-5-13(11)16/h2-5,12,14H,6-10,17H2,1H3,(H,18,20)/t12-,14-/m0/s1.
What are the key properties of (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide?
(2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide has a molecular weight of 311.81 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-amino-1-[(2-chlorophenyl)methyl]-N-(2-methoxyethyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 118759681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).