tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

C17H29N3O3 — CID 107244426

IUPACtert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1noc(C)c1CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12-15(13(2)23-19-12)11-18-9-8-14-7-6-10-20(14)16(21)22-17(3,4)5/h14,18H,6-11H2,1-5H3
InChIKeyTVLSSUZVJOEHOA-UHFFFAOYSA-N
MW323.44 g/mol
LogP3.17
Rot. Bonds5

About tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (PubChem CID 107244426) has the molecular formula C17H29N3O3 and a molecular weight of 323.44 g/mol. Its IUPAC name is tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
PubChem CID107244426
Molecular FormulaC17H29N3O3
Molecular Weight323.44 g/mol
Exact Mass323.22
IUPAC Nametert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
SMILESCc1noc(C)c1CNCCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H29N3O3/c1-12-15(13(2)23-19-12)11-18-9-8-14-7-6-10-20(14)16(21)22-17(3,4)5/h14,18H,6-11H2,1-5H3
InChIKeyTVLSSUZVJOEHOA-UHFFFAOYSA-N
XLogP3.17
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-(1,3-thiazol-5-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244411
tert-butyl 2-[2-[(2-methylphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244310
tert-butyl 2-[2-(2-cyclohexylethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244617
tert-butyl 2-[2-[(3-methoxy-3-methylbutyl)amino]ethyl]pyrrolidine-1-carboxylate
CID 107244579
tert-butyl 2-[2-[(1-methylpyrrol-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244606
tert-butyl 2-[2-[(5-bromothiophen-3-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244446
tert-butyl 2-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 107244514
tert-butyl 2-[2-(oxolan-3-ylmethylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244402
tert-butyl 2-[2-(cyclohexylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244337
tert-butyl 2-[2-[(2-bromo-4-methoxyphenyl)methylamino]ethyl]pyrrolidine-1-carboxylate
CID 112748950
tert-butyl 2-[2-(2-methylpentylamino)ethyl]pyrrolidine-1-carboxylate
CID 107244394
tert-butyl 2-(3-chloropropyl)pyrrolidine-1-carboxylate
CID 114293374

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate (CID 107244426) is tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is Cc1noc(C)c1CNCCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
The InChIKey is TVLSSUZVJOEHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3/c1-12-15(13(2)23-19-12)11-18-9-8-14-7-6-10-20(14)16(21)22-17(3,4)5/h14,18H,6-11H2,1-5H3.
What are the key properties of tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate has a molecular weight of 323.44 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]ethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107244426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).