tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 107700259

IUPACtert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C17H26N2O3/c1-12-7-8-13(10-15(12)20)18-11-14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14,18,20H,5-6,9,11H2,1-4H3
InChIKeyJGFJWDLPNSMMBF-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.51
Rot. Bonds3

About tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate (PubChem CID 107700259) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
PubChem CID107700259
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate
SMILESCc1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1O
InChIInChI=1S/C17H26N2O3/c1-12-7-8-13(10-15(12)20)18-11-14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14,18,20H,5-6,9,11H2,1-4H3
InChIKeyJGFJWDLPNSMMBF-UHFFFAOYSA-N
XLogP3.51
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 2-[(3-chloro-4-hydroxyanilino)methyl]pyrrolidine-1-carboxylate
CID 107678338
tert-butyl 2-[(4-chloroanilino)methyl]pyrrolidine-1-carboxylate
CID 106636403
tert-butyl 2-[(4-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 103846096
tert-butyl 2-[(4-chloro-3-fluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106637428
tert-butyl 2-[(3,4-dichloroanilino)methyl]piperidine-1-carboxylate
CID 106632864
tert-butyl 2-[[4-(dimethylamino)anilino]methyl]pyrrolidine-1-carboxylate
CID 106637002
tert-butyl 2-[(3-methylsulfanylanilino)methyl]pyrrolidine-1-carboxylate
CID 106636223
tert-butyl 2-[(3,4,5-trifluoroanilino)methyl]pyrrolidine-1-carboxylate
CID 106638370
tert-butyl (2S)-2-[[4-(trifluoromethyl)anilino]methyl]piperidine-1-carboxylate
CID 94001655
tert-butyl 2-[[4-(hydroxymethyl)anilino]methyl]piperidine-1-carboxylate
CID 106634321
tert-butyl (2S)-2-[(pyridin-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 10564494
tert-butyl 2-[(2-bromo-4,6-dimethylanilino)methyl]pyrrolidine-1-carboxylate
CID 106639023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate (CID 107700259) is tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate is Cc1ccc(NCC2CCCN2C(=O)OC(C)(C)C)cc1O.
What is the InChIKey of tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is JGFJWDLPNSMMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-12-7-8-13(10-15(12)20)18-11-14-6-5-9-19(14)16(21)22-17(2,3)4/h7-8,10,14,18,20H,5-6,9,11H2,1-4H3.
What are the key properties of tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3-hydroxy-4-methylanilino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107700259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).