tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate

C20H32N2O2 — CID 142118284

IUPACtert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)c1ccccc1NCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-6-15(2)17-11-7-8-12-18(17)21-14-16-10-9-13-22(16)19(23)24-20(3,4)5/h7-8,11-12,15-16,21H,6,9-10,13-14H2,1-5H3
InChIKeyYXTXKZUHOVSFPS-UHFFFAOYSA-N
MW332.49 g/mol
LogP5.01
Rot. Bonds5

About tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 142118284) has the molecular formula C20H32N2O2 and a molecular weight of 332.49 g/mol. Its IUPAC name is tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID142118284
Molecular FormulaC20H32N2O2
Molecular Weight332.49 g/mol
Exact Mass332.25
IUPAC Nametert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCCC(C)c1ccccc1NCC1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C20H32N2O2/c1-6-15(2)17-11-7-8-12-18(17)21-14-16-10-9-13-22(16)19(23)24-20(3,4)5/h7-8,11-12,15-16,21H,6,9-10,13-14H2,1-5H3
InChIKeyYXTXKZUHOVSFPS-UHFFFAOYSA-N
XLogP5.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.49
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 2-[[2-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 57355399
tert-butyl (2R)-2-[(pyridin-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 97172694
tert-butyl 2-[[(2-methyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 106634097
tert-butyl 2-[2-(2-methylanilino)propyl]pyrrolidine-1-carboxylate
CID 103723577
tert-butyl 2-[(3-ethylpentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106638482
tert-butyl 2-[(1H-indazol-7-ylamino)methyl]pyrrolidine-1-carboxylate
CID 106637548
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(1-thiophen-2-ylpropylamino)methyl]pyrrolidine-1-carboxylate
CID 103782677
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
6-bromo-5-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyridine-2-carboxylic acid
CID 138487970
tert-butyl 2-(methylaminomethyl)pyrrolidine-1-carboxylate;ethane
CID 166086054

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate (CID 142118284) is tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate is CCC(C)c1ccccc1NCC1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is YXTXKZUHOVSFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O2/c1-6-15(2)17-11-7-8-12-18(17)21-14-16-10-9-13-22(16)19(23)24-20(3,4)5/h7-8,11-12,15-16,21H,6,9-10,13-14H2,1-5H3.
What are the key properties of tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 332.49 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(2-butan-2-ylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142118284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).