tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate

C21H40N2O3 — CID 67853390

IUPACtert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate
SMILESCCCNCC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1
InChIInChI=1S/C21H40N2O3/c1-7-13-22-15-18-17(14-16-11-9-8-10-12-16)23(21(5,6)25-18)19(24)26-20(2,3)4/h16-18,22H,7-15H2,1-6H3/t17-,18?/m1/s1
InChIKeyMRAPYMNDVJJJOT-QNSVNVJESA-N
MW368.56 g/mol
LogP4.70
Rot. Bonds6

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

tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 67853390) has the molecular formula C21H40N2O3 and a molecular weight of 368.56 g/mol. Its IUPAC name is tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate
PubChem CID67853390
Molecular FormulaC21H40N2O3
Molecular Weight368.56 g/mol
Exact Mass368.30
IUPAC Nametert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate
SMILESCCCNCC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1
InChIInChI=1S/C21H40N2O3/c1-7-13-22-15-18-17(14-16-11-9-8-10-12-16)23(21(5,6)25-18)19(24)26-20(2,3)4/h16-18,22H,7-15H2,1-6H3/t17-,18?/m1/s1
InChIKeyMRAPYMNDVJJJOT-QNSVNVJESA-N
XLogP4.70
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.56
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate (CID 67853390) is tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate is CCCNCC1OC(C)(C)N(C(=O)OC(C)(C)C)[C@@H]1CC1CCCCC1.
What is the InChIKey of tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is MRAPYMNDVJJJOT-QNSVNVJESA-N. The full InChI is InChI=1S/C21H40N2O3/c1-7-13-22-15-18-17(14-16-11-9-8-10-12-16)23(21(5,6)25-18)19(24)26-20(2,3)4/h16-18,22H,7-15H2,1-6H3/t17-,18?/m1/s1.
What are the key properties of tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 368.56 g/mol, XLogP of 4.70, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(cyclohexylmethyl)-2,2-dimethyl-5-(propylaminomethyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67853390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).