methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate

C19H27N3O3 — CID 142058475

IUPACmethyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(Cc2cccc(C#N)c2)C(O)CC(C)C)CN1
InChIInChI=1S/C19H27N3O3/c1-13(2)7-18(23)22(12-15-6-4-5-14(8-15)10-20)16-9-17(21-11-16)19(24)25-3/h4-6,8,13,16-18,21,23H,7,9,11-12H2,1-3H3/t16-,17-,18?/m0/s1
InChIKeyDDTQRCZPLOPUSU-UBFHEZILSA-N
MW345.44 g/mol
LogP1.63
Rot. Bonds7

About methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate

methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate (PubChem CID 142058475) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate
PubChem CID142058475
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Namemethyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](N(Cc2cccc(C#N)c2)C(O)CC(C)C)CN1
InChIInChI=1S/C19H27N3O3/c1-13(2)7-18(23)22(12-15-6-4-5-14(8-15)10-20)16-9-17(21-11-16)19(24)25-3/h4-6,8,13,16-18,21,23H,7,9,11-12H2,1-3H3/t16-,17-,18?/m0/s1
InChIKeyDDTQRCZPLOPUSU-UBFHEZILSA-N
XLogP1.63
TPSA85.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S,4R)-4-[(3-cyanophenyl)methyl]pyrrolidine-2-carboxylic acid
CID 2762037
methyl 2-[(3-cyanophenyl)methylamino]-4-methylpentanoate
CID 43231753
methyl 2-[(3-cyanophenyl)methyl-methylamino]-2-oxoacetate
CID 112617191
(2R)-N-[(3-cyanophenyl)methyl]-N-methylpyrrolidine-2-carboxamide
CID 104900946
N-[(3-cyanophenyl)methyl]-N-methylazepane-2-carboxamide
CID 64561888
2-[(3-cyanophenyl)methyl-methylamino]propanamide
CID 47170731
methyl (2S,4S)-4-(dimethylamino)pyrrolidine-2-carboxylate
CID 66880559
2-[(3-cyanophenyl)methyl-methylamino]-N-(methylcarbamoyl)propanamide
CID 42957830
1-[(3-cyanophenyl)methyl]-3-(2-hydroxy-3-methylpentyl)urea
CID 111338023
2-chloro-N-[(3-cyanophenyl)methyl]-N-methylacetamide
CID 60949916
3-[(3-cyanophenyl)methyl-methylamino]-2-methyl-3-oxopropanoic acid
CID 114897529
methyl N-[(3-cyanophenyl)methyl-methylsulfamoyl]carbamate
CID 115874261

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate (CID 142058475) is methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](N(Cc2cccc(C#N)c2)C(O)CC(C)C)CN1.
What is the InChIKey of methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate?
The InChIKey is DDTQRCZPLOPUSU-UBFHEZILSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13(2)7-18(23)22(12-15-6-4-5-14(8-15)10-20)16-9-17(21-11-16)19(24)25-3/h4-6,8,13,16-18,21,23H,7,9,11-12H2,1-3H3/t16-,17-,18?/m0/s1.
What are the key properties of methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate?
methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate has a molecular weight of 345.44 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-4-[(3-cyanophenyl)methyl-(1-hydroxy-3-methylbutyl)amino]pyrrolidine-2-carboxylate is sourced from PubChem (CID 142058475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).