(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane

C28H32N2O3S — CID 160847455

IUPAC(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane
SMILESO=C1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1CN1CCCC1.S
InChIInChI=1S/C28H30N2O3.H2S/c31-27-30(22-29-18-10-11-19-29)20-26(33-27)21-32-28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26H,10-11,18-22H2;1H2/t26-;/m0./s1
InChIKeySIVCWFRGHZGYFO-SNYZSRNZSA-N
MW476.64 g/mol
LogP4.98
Rot. Bonds8

About (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane

(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane (PubChem CID 160847455) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane.

Molecular Properties

Compound Name(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane
PubChem CID160847455
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane
SMILESO=C1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1CN1CCCC1.S
InChIInChI=1S/C28H30N2O3.H2S/c31-27-30(22-29-18-10-11-19-29)20-26(33-27)21-32-28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26H,10-11,18-22H2;1H2/t26-;/m0./s1
InChIKeySIVCWFRGHZGYFO-SNYZSRNZSA-N
XLogP4.98
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.64
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-Phenyl-3-(pyrrolidine-1-carbonyl)-1,3-oxazolidin-2-one
CID 3043215
(5S)-3-(2,2,2-trifluoroethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 59735315
(5S)-3-(2-fluoroethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 89269703
sulfane;(5S)-3-(2,2,2-trifluoroethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 157892002
tert-butyl (2S,3R,4R,5R)-2-benzyl-5-butyl-3,4-bis(phenylmethoxy)pyrrolidine-1-carboxylate
CID 11082001
tert-butyl (2R,5S)-5-phenyl-2-[(4-phenylphenyl)methyl]-1,3-oxazolidine-3-carboxylate
CID 101965221
(1-Octadecoxy-3-trityloxypropan-2-yl) pyrrolidine-1-carboxylate
CID 13645748
1-Carbamoyl-2-oxo-3-[2-[(triphenylmethyl)oxy]ethyl]imidazolidine
CID 20199577
4-Benzyl-3-butyl-5-(trityloxymethyl)-1,3-oxazolidin-2-one
CID 22241608
3-[[4-[4-[(1-Methylpyrrolidin-3-yl)oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 24984259
[1-[methyl(octadecyl)amino]-3-trityloxypropan-2-yl] N,N-dimethylcarbamate
CID 54260692
3-[[4-[4-[[(3R)-1-methylpyrrolidin-3-yl]oxymethyl]phenyl]phenyl]methyl]-1-oxa-3-azaspiro[4.5]decan-2-one
CID 57559820

Frequently Asked Questions

What is the IUPAC name of (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane?
The IUPAC name of (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane (CID 160847455) is (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane.
What is the SMILES notation for (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane?
The canonical SMILES for (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane is O=C1O[C@H](COC(c2ccccc2)(c2ccccc2)c2ccccc2)CN1CN1CCCC1.S.
What is the InChIKey of (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane?
The InChIKey is SIVCWFRGHZGYFO-SNYZSRNZSA-N. The full InChI is InChI=1S/C28H30N2O3.H2S/c31-27-30(22-29-18-10-11-19-29)20-26(33-27)21-32-28(23-12-4-1-5-13-23,24-14-6-2-7-15-24)25-16-8-3-9-17-25;/h1-9,12-17,26H,10-11,18-22H2;1H2/t26-;/m0./s1.
What are the key properties of (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane?
(5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane has a molecular weight of 476.64 g/mol, XLogP of 4.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(pyrrolidin-1-ylmethyl)-5-(trityloxymethyl)-1,3-oxazolidin-2-one;sulfane is sourced from PubChem (CID 160847455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).