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

C23H44N2O3 — CID 14514686

IUPACtert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H](CN)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H44N2O3/c1-16(2)18(15-24)14-20-19(13-17-11-9-8-10-12-17)25(23(6,7)27-20)21(26)28-22(3,4)5/h16-20H,8-15,24H2,1-7H3/t18-,19+,20+/m1/s1
InChIKeyGDZHLRWBEVEUCU-AABGKKOBSA-N
MW396.62 g/mol
LogP5.32
Rot. Bonds6

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

tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 14514686) has the molecular formula C23H44N2O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID14514686
Molecular FormulaC23H44N2O3
Molecular Weight396.62 g/mol
Exact Mass396.34
IUPAC Nametert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC(C)[C@@H](CN)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1
InChIInChI=1S/C23H44N2O3/c1-16(2)18(15-24)14-20-19(13-17-11-9-8-10-12-17)25(23(6,7)27-20)21(26)28-22(3,4)5/h16-20H,8-15,24H2,1-7H3/t18-,19+,20+/m1/s1
InChIKeyGDZHLRWBEVEUCU-AABGKKOBSA-N
XLogP5.32
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.62
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 14514686) is tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)[C@@H](CN)C[C@@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is GDZHLRWBEVEUCU-AABGKKOBSA-N. The full InChI is InChI=1S/C23H44N2O3/c1-16(2)18(15-24)14-20-19(13-17-11-9-8-10-12-17)25(23(6,7)27-20)21(26)28-22(3,4)5/h16-20H,8-15,24H2,1-7H3/t18-,19+,20+/m1/s1.
What are the key properties of tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 396.62 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5S)-5-[(2S)-2-(aminomethyl)-3-methylbutyl]-4-(cyclohexylmethyl)-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 14514686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).