(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide

C18H29N3O2 — CID 45222870

IUPAC(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2)CN1C(C)C
InChIInChI=1S/C18H29N3O2/c1-14(2)21-13-16(20-12-15-7-5-4-6-8-15)11-17(21)18(22)19-9-10-23-3/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyOIKGCPMQCIKIFD-IRXDYDNUSA-N
MW319.45 g/mol
LogP1.39
Rot. Bonds8

About (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide

(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide (PubChem CID 45222870) has the molecular formula C18H29N3O2 and a molecular weight of 319.45 g/mol. Its IUPAC name is (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
PubChem CID45222870
Molecular FormulaC18H29N3O2
Molecular Weight319.45 g/mol
Exact Mass319.23
IUPAC Name(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
SMILESCOCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2)CN1C(C)C
InChIInChI=1S/C18H29N3O2/c1-14(2)21-13-16(20-12-15-7-5-4-6-8-15)11-17(21)18(22)19-9-10-23-3/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1
InChIKeyOIKGCPMQCIKIFD-IRXDYDNUSA-N
XLogP1.39
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.45
LogP ≤ 51.39
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,4R)-4-[(9-ethylcarbazol-3-yl)methylamino]-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45251340
(2S,4R)-4-(benzylamino)-N-(2-methoxyethyl)-1-(1-propylpiperidin-4-yl)pyrrolidine-2-carboxamide
CID 29257710
(2S,4S)-1-benzyl-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45226337
(2S,4S)-N-ethyl-4-[(4-methylsulfanylphenyl)methylamino]-1-propan-2-ylpyrrolidine-2-carboxamide
CID 45223108
(2S,4S)-4-amino-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide
CID 118760263
(2S,4S)-1-[[4-(diethylamino)phenyl]methyl]-N-(2-methoxyethyl)-4-[(4-phenylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45204789
(3S)-3-(benzylamino)-N-(2-methoxyethyl)piperidine-1-carboxamide
CID 96999655
(2S,4S)-1-[(4-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(3-phenoxyphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45237170
(2S,4R)-4-[(3-methylphenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 29152058
methyl 4-[[[(3R,5S)-1-[(4-chlorophenyl)methyl]-5-(2-methoxyethylcarbamoyl)pyrrolidin-3-yl]amino]methyl]benzoate
CID 45251595
(2S,4R)-4-[(3-fluorophenyl)methylamino]-N,1-di(propan-2-yl)pyrrolidine-2-carboxamide
CID 45251677
(2S,4S)-1-[(3-chlorophenyl)methyl]-N-(2-methoxyethyl)-4-[(4-methylsulfanylphenyl)methylamino]pyrrolidine-2-carboxamide
CID 45197212

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide (CID 45222870) is (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide is COCCNC(=O)[C@@H]1C[C@H](NCc2ccccc2)CN1C(C)C.
What is the InChIKey of (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
The InChIKey is OIKGCPMQCIKIFD-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H29N3O2/c1-14(2)21-13-16(20-12-15-7-5-4-6-8-15)11-17(21)18(22)19-9-10-23-3/h4-8,14,16-17,20H,9-13H2,1-3H3,(H,19,22)/t16-,17-/m0/s1.
What are the key properties of (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide has a molecular weight of 319.45 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-(benzylamino)-N-(2-methoxyethyl)-1-propan-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 45222870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).