tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C22H41NO5 — CID 14654504

IUPACtert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO)C[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H41NO5/c1-15(14-24)12-18(25)19-17(13-16-10-8-7-9-11-16)23(22(5,6)27-19)20(26)28-21(2,3)4/h15-19,24-25H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1
InChIKeyHFUOFPPDQYKXPL-DSLXNQLJSA-N
MW399.57 g/mol
LogP4.08
Rot. Bonds6

About tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14654504) has the molecular formula C22H41NO5 and a molecular weight of 399.57 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14654504
Molecular FormulaC22H41NO5
Molecular Weight399.57 g/mol
Exact Mass399.30
IUPAC Nametert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H](CO)C[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C22H41NO5/c1-15(14-24)12-18(25)19-17(13-16-10-8-7-9-11-16)23(22(5,6)27-19)20(26)28-21(2,3)4/h15-19,24-25H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1
InChIKeyHFUOFPPDQYKXPL-DSLXNQLJSA-N
XLogP4.08
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.57
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14654504) is tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C[C@H](CO)C[C@H](O)[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is HFUOFPPDQYKXPL-DSLXNQLJSA-N. The full InChI is InChI=1S/C22H41NO5/c1-15(14-24)12-18(25)19-17(13-16-10-8-7-9-11-16)23(22(5,6)27-19)20(26)28-21(2,3)4/h15-19,24-25H,7-14H2,1-6H3/t15-,17-,18-,19+/m0/s1.
What are the key properties of tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 399.57 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-(cyclohexylmethyl)-5-[(1S,3S)-1,4-dihydroxy-3-methylbutyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14654504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).