methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate

C16H21ClN2O3 — CID 42436955

IUPACmethyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)N[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClN2O3/c1-3-15(20)18-13-8-14(16(21)22-2)19(10-13)9-11-4-6-12(17)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyQIZMATXTYBUPJT-KBPBESRZSA-N
MW324.81 g/mol
LogP1.98
Rot. Bonds5

About methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate

methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate (PubChem CID 42436955) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
PubChem CID42436955
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Namemethyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate
SMILESCCC(=O)N[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(Cl)cc2)C1
InChIInChI=1S/C16H21ClN2O3/c1-3-15(20)18-13-8-14(16(21)22-2)19(10-13)9-11-4-6-12(17)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,20)/t13-,14-/m0/s1
InChIKeyQIZMATXTYBUPJT-KBPBESRZSA-N
XLogP1.98
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S,4R)-1-[(3-chlorophenyl)methyl]-4-[[2-(4-fluorophenyl)acetyl]amino]pyrrolidine-2-carboxylate
CID 42164592
methyl (2S,4S)-4-[[2-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetyl]amino]-1-[(4-ethylphenyl)methyl]pyrrolidine-2-carboxylate
CID 118754887
methyl (2S,4R)-4-[(4-chlorophenyl)sulfonylamino]-1-(pyridin-3-ylmethyl)pyrrolidine-2-carboxylate
CID 57191432
methyl (2S,4R)-1-benzyl-4-[[4-(trifluoromethyl)benzoyl]amino]pyrrolidine-2-carboxylate
CID 118756224
methyl 1-[(4-chlorophenyl)methyl]piperazine-2-carboxylate
CID 66877095
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(4-methylsulfanylphenyl)methyl]pyrrolidine-2-carboxylate
CID 42540556
methyl (2S,4R)-1-[(4-ethoxyphenyl)methyl]-4-[(2-phenylbenzoyl)amino]pyrrolidine-2-carboxylate
CID 42366473
methyl (2R,4R)-4-hydroxy-1-[(4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 134263030
methyl (2S,4R)-1-[(4-fluorophenyl)methyl]-4-[(1-hydroxynaphthalene-2-carbonyl)amino]pyrrolidine-2-carboxylate
CID 118757893
methyl (2S,4R)-4-[(5-chloro-3-methyl-1H-indole-2-carbonyl)amino]-1-[(3-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 56858652
4-[(4-hydroxy-2-methoxycarbonylpyrrolidin-1-yl)methyl]benzoic acid
CID 115971503
methyl (2S,4S)-4-[(5-chloro-3-phenyl-1H-indole-2-carbonyl)amino]-1-[(3-hydroxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 26356342

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate (CID 42436955) is methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate is CCC(=O)N[C@H]1C[C@@H](C(=O)OC)N(Cc2ccc(Cl)cc2)C1.
What is the InChIKey of methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
The InChIKey is QIZMATXTYBUPJT-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-3-15(20)18-13-8-14(16(21)22-2)19(10-13)9-11-4-6-12(17)7-5-11/h4-7,13-14H,3,8-10H2,1-2H3,(H,18,20)/t13-,14-/m0/s1.
What are the key properties of methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate?
methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 1.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4S)-1-[(4-chlorophenyl)methyl]-4-(propanoylamino)pyrrolidine-2-carboxylate is sourced from PubChem (CID 42436955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).