tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C19H34BrNO3 — CID 18634268

IUPACtert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCBr)OC1(C)C
InChIInChI=1S/C19H34BrNO3/c1-18(2,3)24-17(22)21-15(13-14-9-7-6-8-10-14)16(11-12-20)23-19(21,4)5/h14-16H,6-13H2,1-5H3/t15-,16?/m0/s1
InChIKeyNRPTZIMGUBBDAL-VYRBHSGPSA-N
MW404.39 g/mol
LogP5.48
Rot. Bonds4

About tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 18634268) has the molecular formula C19H34BrNO3 and a molecular weight of 404.39 g/mol. Its IUPAC name is tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID18634268
Molecular FormulaC19H34BrNO3
Molecular Weight404.39 g/mol
Exact Mass403.17
IUPAC Nametert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCBr)OC1(C)C
InChIInChI=1S/C19H34BrNO3/c1-18(2,3)24-17(22)21-15(13-14-9-7-6-8-10-14)16(11-12-20)23-19(21,4)5/h14-16H,6-13H2,1-5H3/t15-,16?/m0/s1
InChIKeyNRPTZIMGUBBDAL-VYRBHSGPSA-N
XLogP5.48
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.39
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 18634268) is tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@@H](CC2CCCCC2)C(CCBr)OC1(C)C.
What is the InChIKey of tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NRPTZIMGUBBDAL-VYRBHSGPSA-N. The full InChI is InChI=1S/C19H34BrNO3/c1-18(2,3)24-17(22)21-15(13-14-9-7-6-8-10-14)16(11-12-20)23-19(21,4)5/h14-16H,6-13H2,1-5H3/t15-,16?/m0/s1.
What are the key properties of tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 404.39 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S)-5-(2-bromoethyl)-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 18634268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).