methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate

C21H25N3O3 — CID 26356840

IUPACmethyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccn2)CN1Cc1ccc(C)cc1C
InChIInChI=1S/C21H25N3O3/c1-14-7-8-16(15(2)10-14)12-24-13-17(11-19(24)21(26)27-3)23-20(25)18-6-4-5-9-22-18/h4-10,17,19H,11-13H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyCXCWALIEGFOGQX-HKUYNNGSSA-N
MW367.45 g/mol
LogP2.24
Rot. Bonds5

About methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate (PubChem CID 26356840) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
PubChem CID26356840
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Namemethyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](NC(=O)c2ccccn2)CN1Cc1ccc(C)cc1C
InChIInChI=1S/C21H25N3O3/c1-14-7-8-16(15(2)10-14)12-24-13-17(11-19(24)21(26)27-3)23-20(25)18-6-4-5-9-22-18/h4-10,17,19H,11-13H2,1-3H3,(H,23,25)/t17-,19-/m0/s1
InChIKeyCXCWALIEGFOGQX-HKUYNNGSSA-N
XLogP2.24
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (2S,4R)-1-[(2,4-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42451472
methyl (2S,4R)-4-(pyridine-2-carbonylamino)-1-[2-(2,6,6-trimethylcyclohexen-1-yl)ethyl]pyrrolidine-2-carboxylate
CID 118757313
methyl (2S,4R)-1-[(2,5-dimethylphenyl)methyl]-4-[(2-pyrazol-1-ylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42465640
methyl (2S,4R)-1-[(2,4-dimethoxy-3-methylphenyl)methyl]-4-[(4-methylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 45489266
methyl (2S,4R)-1-[(5-chloro-2-hydroxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 26331398
methyl (2S,4R)-1-[(2-chlorophenyl)methyl]-4-(1,3-thiazole-5-carbonylamino)pyrrolidine-2-carboxylate
CID 118758398
methyl (2S,4R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-4-(2-methylpropanoylamino)pyrrolidine-2-carboxylate
CID 42275491
methyl (2S,4R)-1-[(2-ethoxyphenyl)methyl]-4-[(4-fluorobenzoyl)amino]pyrrolidine-2-carboxylate
CID 42501369
methyl (2S,4R)-4-[(2,5-dimethylphenyl)carbamoylamino]-1-methylpyrrolidine-2-carboxylate
CID 50976126
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl (2S,4R)-4-[(2,4-dimethoxybenzoyl)amino]-1-(naphthalen-1-ylmethyl)pyrrolidine-2-carboxylate
CID 45198298
N-[(2,5-dimethylphenyl)methyl]pyridine-2-carboxamide
CID 110793358

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate (CID 26356840) is methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@H](NC(=O)c2ccccn2)CN1Cc1ccc(C)cc1C.
What is the InChIKey of methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate?
The InChIKey is CXCWALIEGFOGQX-HKUYNNGSSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-14-7-8-16(15(2)10-14)12-24-13-17(11-19(24)21(26)27-3)23-20(25)18-6-4-5-9-22-18/h4-10,17,19H,11-13H2,1-3H3,(H,23,25)/t17-,19-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate has a molecular weight of 367.45 g/mol, XLogP of 2.24, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(2,4-dimethylphenyl)methyl]-4-(pyridine-2-carbonylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 26356840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).