methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate

C14H16ClNO6S — CID 44569060

IUPACmethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIInChI=1S/C14H16ClNO6S/c1-21-14(18)12-7-11(8-16(12)23(2,19)20)22-13(17)9-3-5-10(15)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyJZHCWZUFJUJXAM-NEPJUHHUSA-N
MW361.80 g/mol
LogP1.07
Rot. Bonds4

About methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate

methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate (PubChem CID 44569060) has the molecular formula C14H16ClNO6S and a molecular weight of 361.80 g/mol. Its IUPAC name is methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate
PubChem CID44569060
Molecular FormulaC14H16ClNO6S
Molecular Weight361.80 g/mol
Exact Mass361.04
IUPAC Namemethyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(C)(=O)=O
InChIInChI=1S/C14H16ClNO6S/c1-21-14(18)12-7-11(8-16(12)23(2,19)20)22-13(17)9-3-5-10(15)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12+/m1/s1
InChIKeyJZHCWZUFJUJXAM-NEPJUHHUSA-N
XLogP1.07
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.80
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S)-1-methylpyrrolidin-2-yl]methyl 4-chlorobenzoate
CID 73348844
4-Chloro-benzoic acid 1-methyl-2-pyrrolidin-1-yl-ethyl ester
CID 17065294
4-(4-Chloro-benzoyloxy)-1-(toluene-4-sulfonyl)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569011
1-Benzenesulfonyl-4-benzoyloxy-pyrrolidine-2-carboxylicacid methyl ester
CID 44569036
1-Benzenesulfonyl-4-(4-chloro-benzoyloxy)-pyrrolidine-2-carboxylic acid methyl ester
CID 44569037
4-Benzoyloxy-1-methanesulfonyl-pyrrolidine-2-carboxylicacid methyl ester
CID 44569059
1-(Pyrrolidin-1-yl)propan-2-yl 4-chlorobenzoate
CID 3152963
1-Pyrrolidin-1-ylpropan-2-yl 4-chlorobenzoate chloride
CID 53351884
methyl (2R,4S)-1-(benzenesulfonyl)-4-benzoyloxypyrrolidine-2-carboxylate
CID 18638495
(2S,4S)-1-(3-acetylsulfanyl-2-methylpropanoyl)-4-(4-chlorobenzoyl)oxypyrrolidine-2-carboxylic acid
CID 22811883
(2S,4S)-4-(4-chlorobenzoyl)oxy-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 54194029
Mes-D-Gly(allyl)-Hyp(Bn(4-Cl))-OMe
CID 58473883

Frequently Asked Questions

What is the IUPAC name of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate (CID 44569060) is methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate is COC(=O)[C@@H]1C[C@@H](OC(=O)c2ccc(Cl)cc2)CN1S(C)(=O)=O.
What is the InChIKey of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate?
The InChIKey is JZHCWZUFJUJXAM-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H16ClNO6S/c1-21-14(18)12-7-11(8-16(12)23(2,19)20)22-13(17)9-3-5-10(15)6-4-9/h3-6,11-12H,7-8H2,1-2H3/t11-,12+/m1/s1.
What are the key properties of methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate?
methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate has a molecular weight of 361.80 g/mol, XLogP of 1.07, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S,4R)-4-(4-chlorobenzoyl)oxy-1-methylsulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 44569060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).