tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

C19H32N2O3 — CID 69281624

IUPACtert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC1=CCC(N)C=C1
InChIInChI=1S/C19H32N2O3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10,13,15-16H,9,11-12,20H2,1-6H3/t13-,15?,16+/m1/s1
InChIKeyMSXGHPDKJMWAKT-BXCKNWRKSA-N
MW336.48 g/mol
LogP3.74
Rot. Bonds3

About tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 69281624) has the molecular formula C19H32N2O3 and a molecular weight of 336.48 g/mol. Its IUPAC name is tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID69281624
Molecular FormulaC19H32N2O3
Molecular Weight336.48 g/mol
Exact Mass336.24
IUPAC Nametert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate
SMILESC[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC1=CCC(N)C=C1
InChIInChI=1S/C19H32N2O3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10,13,15-16H,9,11-12,20H2,1-6H3/t13-,15?,16+/m1/s1
InChIKeyMSXGHPDKJMWAKT-BXCKNWRKSA-N
XLogP3.74
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.48
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate (CID 69281624) is tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is C[C@H]1OC(C)(C)N(C(=O)OC(C)(C)C)[C@H]1CCC1=CCC(N)C=C1.
What is the InChIKey of tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is MSXGHPDKJMWAKT-BXCKNWRKSA-N. The full InChI is InChI=1S/C19H32N2O3/c1-13-16(12-9-14-7-10-15(20)11-8-14)21(19(5,6)23-13)17(22)24-18(2,3)4/h7-8,10,13,15-16H,9,11-12,20H2,1-6H3/t13-,15?,16+/m1/s1.
What are the key properties of tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate?
tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 336.48 g/mol, XLogP of 3.74, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4S,5R)-4-[2-(4-aminocyclohexa-1,5-dien-1-yl)ethyl]-2,2,5-trimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69281624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).