tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate

C16H24N2O3 — CID 107700672

IUPACtert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1O
InChIInChI=1S/C16H24N2O3/c1-11-5-6-12(9-14(11)19)17-13-7-8-18(10-13)15(20)21-16(2,3)4/h5-6,9,13,17,19H,7-8,10H2,1-4H3
InChIKeyOUEQWWJPSJWKBR-UHFFFAOYSA-N
MW292.38 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate

tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate (PubChem CID 107700672) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
PubChem CID107700672
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate
SMILESCc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1O
InChIInChI=1S/C16H24N2O3/c1-11-5-6-12(9-14(11)19)17-13-7-8-18(10-13)15(20)21-16(2,3)4/h5-6,9,13,17,19H,7-8,10H2,1-4H3
InChIKeyOUEQWWJPSJWKBR-UHFFFAOYSA-N
XLogP3.12
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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 3-(3-chloro-4-fluoroanilino)pyrrolidine-1-carboxylate
CID 66657070
tert-butyl 3-(3-fluoro-4-methoxyanilino)pyrrolidine-1-carboxylate
CID 103817894
tert-butyl 3-(3-iodo-4-methylanilino)azetidine-1-carboxylate
CID 63440330
tert-butyl 3-[(2-methyl-3H-benzimidazol-5-yl)amino]pyrrolidine-1-carboxylate
CID 103818698
tert-butyl 4-(3-chloro-4-methylanilino)azepane-1-carboxylate
CID 103980355
4-(3-hydroxy-4-methylanilino)piperidine-1-carboxamide
CID 107700221
tert-butyl 3-(4-ethoxy-3-fluoroanilino)pyrrolidine-1-carboxylate
CID 103818046
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 3-(3,4-dichloroanilino)piperidine-1-carboxylate
CID 103648711
tert-butyl 3-[4-(2,2-dicyanoethenylamino)anilino]pyrrolidine-1-carboxylate
CID 168543800

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate (CID 107700672) is tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate is Cc1ccc(NC2CCN(C(=O)OC(C)(C)C)C2)cc1O.
What is the InChIKey of tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate?
The InChIKey is OUEQWWJPSJWKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-11-5-6-12(9-14(11)19)17-13-7-8-18(10-13)15(20)21-16(2,3)4/h5-6,9,13,17,19H,7-8,10H2,1-4H3.
What are the key properties of tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate?
tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 3.12, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(3-hydroxy-4-methylanilino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 107700672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).