tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

C16H24N2O3 — CID 83855752

IUPACtert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2ccccc2N)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-9-8-11(10-18)14(19)12-6-4-5-7-13(12)17/h4-7,11,14,19H,8-10,17H2,1-3H3
InChIKeyIQMMDYOWZBCVRB-UHFFFAOYSA-N
MW292.38 g/mol
LogP2.56
Rot. Bonds2

About tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (PubChem CID 83855752) has the molecular formula C16H24N2O3 and a molecular weight of 292.38 g/mol. Its IUPAC name is tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
PubChem CID83855752
Molecular FormulaC16H24N2O3
Molecular Weight292.38 g/mol
Exact Mass292.18
IUPAC Nametert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C(O)c2ccccc2N)C1
InChIInChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-9-8-11(10-18)14(19)12-6-4-5-7-13(12)17/h4-7,11,14,19H,8-10,17H2,1-3H3
InChIKeyIQMMDYOWZBCVRB-UHFFFAOYSA-N
XLogP2.56
TPSA75.79 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 ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[(2,3-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092921
tert-butyl 4-[(2-amino-5-chlorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 89125726
tert-butyl 3-[(2,5-difluorophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107092895
tert-butyl 3-[(5-fluoro-2-methoxyphenyl)-hydroxymethyl]pyrrolidine-1-carboxylate
CID 107093000
tert-butyl (3R)-3-[(R)-(2,3-difluorophenyl)-hydroxymethyl]piperidine-1-carboxylate
CID 141177835
tert-butyl 4-[hydroxy(phenyl)methyl]piperidine-1-carboxylate
CID 11818626
tert-butyl (3S)-3-[(1S)-1-hydroxypropyl]pyrrolidine-1-carboxylate
CID 58104614
tert-butyl (3R)-3-[1-(4-amino-2,3-dihydro-1H-inden-1-yl)-2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrrolidine-1-carboxylate
CID 178012698
tert-butyl (3S)-3-[(1S)-1-hydroxy-3-phenylsulfanylpropyl]pyrrolidine-1-carboxylate
CID 66975114
tert-butyl 4-[hydroxy-(2-phenylmethoxyphenyl)methyl]piperidine-1-carboxylate
CID 134346134
tert-butyl (3S)-3-propan-2-ylpyrrolidine-1-carboxylate
CID 139452592
tert-butyl 3-[(S)-cyclohexyl(hydroxy)methyl]pyrrolidine-1-carboxylate
CID 66892173

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate (CID 83855752) is tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C(O)c2ccccc2N)C1.
What is the InChIKey of tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
The InChIKey is IQMMDYOWZBCVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3/c1-16(2,3)21-15(20)18-9-8-11(10-18)14(19)12-6-4-5-7-13(12)17/h4-7,11,14,19H,8-10,17H2,1-3H3.
What are the key properties of tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate has a molecular weight of 292.38 g/mol, XLogP of 2.56, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-aminophenyl)-hydroxymethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 83855752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).