(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

C19H20ClNO5S — CID 135307037

IUPAC(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN[C@@H](C(=O)OCc3ccccc3Cl)C2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-6-8-16(9-7-13)27(23,24)26-15-10-18(21-11-15)19(22)25-12-14-4-2-3-5-17(14)20/h2-9,15,18,21H,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyHNMFRURMXDBCQU-CRAIPNDOSA-N
MW409.89 g/mol
LogP2.83
Rot. Bonds6

About (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate

(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (PubChem CID 135307037) has the molecular formula C19H20ClNO5S and a molecular weight of 409.89 g/mol. Its IUPAC name is (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
PubChem CID135307037
Molecular FormulaC19H20ClNO5S
Molecular Weight409.89 g/mol
Exact Mass409.08
IUPAC Name(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate
SMILESCc1ccc(S(=O)(=O)O[C@H]2CN[C@@H](C(=O)OCc3ccccc3Cl)C2)cc1
InChIInChI=1S/C19H20ClNO5S/c1-13-6-8-16(9-7-13)27(23,24)26-15-10-18(21-11-15)19(22)25-12-14-4-2-3-5-17(14)20/h2-9,15,18,21H,10-12H2,1H3/t15-,18-/m1/s1
InChIKeyHNMFRURMXDBCQU-CRAIPNDOSA-N
XLogP2.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.89
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

3-hydroxybutanoyl (2S)-4-(benzenesulfonyloxy)pyrrolidine-2-carboxylate
CID 127258683
methyl (2S,4R)-4-[2-(4-methylphenyl)sulfonyloxyethoxy]pyrrolidine-2-carboxylate
CID 165405988
trans-dimethyl (1S,2S)-4-(4-methylphenyl)sulfonyloxycyclopentane-1,2-dicarboxylate
CID 134880852
tert-butyl 3-(4-methylphenyl)sulfonyloxycyclobutane-1-carboxylate
CID 57478434
[4-(benzenesulfonyloxy)cyclohexyl] 4-methylbenzenesulfonate
CID 139842122
benzyl piperidine-2-carboxylate;4-methylbenzenesulfonic acid
CID 88501986
7-O-[(2-chlorophenyl)methyl] 6-O-ethyl (1R,2S,4S,5R,6R,7S)-tricyclo[3.2.2.02,4]non-8-ene-6,7-dicarboxylate
CID 98199952
(4-methylphenyl)sulfonyl 1,2,3,4,4a,5,6,7,8,8a-decahydroisoquinoline-3-carboxylate
CID 91362010
methyl 3-(benzenesulfonyloxy)cyclobutane-1-carboxylate
CID 20505545
(1-acetylazetidin-3-yl) 4-methylbenzenesulfonate
CID 154632471
1-O-benzyl 2-O-methyl (2S)-4-(4-methylphenyl)sulfonyloxypyrrolidine-1,2-dicarboxylate
CID 59996114
benzyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-2-carboxylate
CID 169198673

Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The IUPAC name of (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate (CID 135307037) is (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate.
What is the SMILES notation for (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The canonical SMILES for (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is Cc1ccc(S(=O)(=O)O[C@H]2CN[C@@H](C(=O)OCc3ccccc3Cl)C2)cc1.
What is the InChIKey of (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
The InChIKey is HNMFRURMXDBCQU-CRAIPNDOSA-N. The full InChI is InChI=1S/C19H20ClNO5S/c1-13-6-8-16(9-7-13)27(23,24)26-15-10-18(21-11-15)19(22)25-12-14-4-2-3-5-17(14)20/h2-9,15,18,21H,10-12H2,1H3/t15-,18-/m1/s1.
What are the key properties of (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate?
(2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate has a molecular weight of 409.89 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl (2R,4R)-4-(4-methylphenyl)sulfonyloxypyrrolidine-2-carboxylate is sourced from PubChem (CID 135307037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).