benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane

C27H40N2O8S — CID 163827894

IUPACbenzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
SMILESC.C.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(O)C1
InChIInChI=1S/C13H17NO5S.C12H15NO3.2CH4/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11;14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10;;/h2-6,12H,7-10H2,1H3;1-5,11,14H,6-9H2;2*1H4
InChIKeyOBCQPEBRHNMWBV-UHFFFAOYSA-N
MW552.69 g/mol
LogP4.04
Rot. Bonds6

About benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane

benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane (PubChem CID 163827894) has the molecular formula C27H40N2O8S and a molecular weight of 552.69 g/mol. Its IUPAC name is benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane.

Molecular Properties

Compound Namebenzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
PubChem CID163827894
Molecular FormulaC27H40N2O8S
Molecular Weight552.69 g/mol
Exact Mass552.25
IUPAC Namebenzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane
SMILESC.C.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(O)C1
InChIInChI=1S/C13H17NO5S.C12H15NO3.2CH4/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11;14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10;;/h2-6,12H,7-10H2,1H3;1-5,11,14H,6-9H2;2*1H4
InChIKeyOBCQPEBRHNMWBV-UHFFFAOYSA-N
XLogP4.04
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.69
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

benzyl (4R)-4-methylsulfonyloxyazepane-1-carboxylate
CID 59142667
benzyl (3R)-3-(cyclopropylmethoxy)pyrrolidine-1-carboxylate
CID 129379459
benzyl 4-acetylsulfanylpiperidine-1-carboxylate;benzyl 4-methylsulfonyloxypiperidine-1-carboxylate;ethanethioic S-acid
CID 159519892
benzyl 3-methylsulfanylcarbothioyloxypyrrolidine-1-carboxylate
CID 177452259
benzyl 2-methylsulfonyloxy-7-azaspiro[3.5]nonane-7-carboxylate
CID 86748633
benzyl 3-(2-ethoxy-2-oxoethoxy)pyrrolidine-1-carboxylate
CID 175933691
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4,5-dihydroxyazepane-1-carboxylate
CID 77454626
1-O-benzyl 2-O-methyl (2S,5S)-5-methylsulfonyloxypiperidine-1,2-dicarboxylate
CID 11749045
benzyl 3-(2-pyrrolidin-1-ylethoxy)pyrrolidine-1-carboxylate
CID 67294156
benzyl (3R,4R)-4-hydroxy-3-methoxypiperidine-1-carboxylate
CID 90178387
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470

Frequently Asked Questions

What is the IUPAC name of benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane?
The IUPAC name of benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane (CID 163827894) is benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane.
What is the SMILES notation for benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane?
The canonical SMILES for benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane is C.C.CS(=O)(=O)OC1CCN(C(=O)OCc2ccccc2)C1.O=C(OCc1ccccc1)N1CCC(O)C1.
What is the InChIKey of benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane?
The InChIKey is OBCQPEBRHNMWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5S.C12H15NO3.2CH4/c1-20(16,17)19-12-7-8-14(9-12)13(15)18-10-11-5-3-2-4-6-11;14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10;;/h2-6,12H,7-10H2,1H3;1-5,11,14H,6-9H2;2*1H4.
What are the key properties of benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane?
benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane has a molecular weight of 552.69 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-hydroxypyrrolidine-1-carboxylate;benzyl 3-methylsulfonyloxypyrrolidine-1-carboxylate;methane is sourced from PubChem (CID 163827894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).