tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate

C19H30N2O2 — CID 103820851

IUPACtert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
SMILESCCC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O2/c1-6-14(2)15-7-9-16(10-8-15)20-17-11-12-21(13-17)18(22)23-19(3,4)5/h7-10,14,17,20H,6,11-13H2,1-5H3
InChIKeyCIDHMUFWSUAONM-UHFFFAOYSA-N
MW318.46 g/mol
LogP4.62
Rot. Bonds4

About tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate (PubChem CID 103820851) has the molecular formula C19H30N2O2 and a molecular weight of 318.46 g/mol. Its IUPAC name is tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
PubChem CID103820851
Molecular FormulaC19H30N2O2
Molecular Weight318.46 g/mol
Exact Mass318.23
IUPAC Nametert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate
SMILESCCC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C19H30N2O2/c1-6-14(2)15-7-9-16(10-8-15)20-17-11-12-21(13-17)18(22)23-19(3,4)5/h7-10,14,17,20H,6,11-13H2,1-5H3
InChIKeyCIDHMUFWSUAONM-UHFFFAOYSA-N
XLogP4.62
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055
tert-butyl 3-(4-methoxyanilino)pyrrolidine-1-carboxylate
CID 11150503
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
CID 107700672
tert-butyl 4-[4-[(4-butan-2-ylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69451467
tert-butyl 4-(4-propan-2-yloxyanilino)piperidine-1-carboxylate
CID 54491063
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl 4-[(E)-2-(4-butan-2-ylphenyl)ethenyl]piperidine-1-carboxylate
CID 156725948
tert-butyl (3R)-3-anilinopiperidine-1-carboxylate
CID 34179257
tert-butyl 3-[4-(furan-2-yl)anilino]pyrrolidine-1-carboxylate
CID 168527057
tert-butyl 3-[1-(4-bromophenyl)ethylamino]pyrrolidine-1-carboxylate
CID 103711104

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate (CID 103820851) is tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate is CCC(C)c1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate?
The InChIKey is CIDHMUFWSUAONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2/c1-6-14(2)15-7-9-16(10-8-15)20-17-11-12-21(13-17)18(22)23-19(3,4)5/h7-10,14,17,20H,6,11-13H2,1-5H3.
What are the key properties of tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate has a molecular weight of 318.46 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-butan-2-ylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 103820851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).