tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

C21H37NO5 — CID 11394980

IUPACtert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C21H37NO5/c1-13(2)12-16-17(14-10-9-11-15(14)18(23)25-8)26-21(6,7)22(16)19(24)27-20(3,4)5/h13-17H,9-12H2,1-8H3/t14-,15-,16+,17+/m1/s1
InChIKeyRBTKCHSVGJAMBJ-NCOADZHNSA-N
MW383.53 g/mol
LogP4.36
Rot. Bonds4

About tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 11394980) has the molecular formula C21H37NO5 and a molecular weight of 383.53 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
PubChem CID11394980
Molecular FormulaC21H37NO5
Molecular Weight383.53 g/mol
Exact Mass383.27
IUPAC Nametert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C
InChIInChI=1S/C21H37NO5/c1-13(2)12-16-17(14-10-9-11-15(14)18(23)25-8)26-21(6,7)22(16)19(24)27-20(3,4)5/h13-17H,9-12H2,1-8H3/t14-,15-,16+,17+/m1/s1
InChIKeyRBTKCHSVGJAMBJ-NCOADZHNSA-N
XLogP4.36
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate (CID 11394980) is tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is COC(=O)[C@@H]1CCC[C@H]1[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC(C)C.
What is the InChIKey of tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is RBTKCHSVGJAMBJ-NCOADZHNSA-N. The full InChI is InChI=1S/C21H37NO5/c1-13(2)12-16-17(14-10-9-11-15(14)18(23)25-8)26-21(6,7)22(16)19(24)27-20(3,4)5/h13-17H,9-12H2,1-8H3/t14-,15-,16+,17+/m1/s1.
What are the key properties of tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 383.53 g/mol, XLogP of 4.36, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[(1R,2R)-2-methoxycarbonylcyclopentyl]-2,2-dimethyl-4-(2-methylpropyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 11394980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).