tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

C17H26N2O3 — CID 82308615

IUPACtert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccccc1C(N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-9-13(19)15(18)12-8-5-6-10-14(12)21-4/h5-6,8,10,13,15H,7,9,11,18H2,1-4H3
InChIKeyNMOFBYWODSUCBA-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.09
Rot. Bonds3

About tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 82308615) has the molecular formula C17H26N2O3 and a molecular weight of 306.41 g/mol. Its IUPAC name is tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID82308615
Molecular FormulaC17H26N2O3
Molecular Weight306.41 g/mol
Exact Mass306.19
IUPAC Nametert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
SMILESCOc1ccccc1C(N)C1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-9-13(19)15(18)12-8-5-6-10-14(12)21-4/h5-6,8,10,13,15H,7,9,11,18H2,1-4H3
InChIKeyNMOFBYWODSUCBA-UHFFFAOYSA-N
XLogP3.09
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-[(S)-amino(phenyl)methyl]pyrrolidine-1-carboxylate
CID 95479256
tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
tert-butyl (2S)-2-[(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate
CID 50905252
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl (2R)-2-[(1S)-1-(4-methoxy-3-pyridinyl)ethyl]azepane-1-carboxylate
CID 178103353
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
tert-butyl (2S)-2-[(S)-hydroxy-[2-(2-hydroxy-2-methylpropyl)phenyl]methyl]pyrrolidine-1-carboxylate
CID 175344091
tert-butyl (2R)-2-[(1R)-1-(2-chlorophenyl)-2-oxoethyl]piperidine-1-carboxylate
CID 16720846
tert-butyl (2R)-2-[(1S,2S)-2-(2-fluorophenyl)-1-hydroxy-2-phenylethyl]pyrrolidine-1-carboxylate
CID 134297889
tert-butyl 2-(2-propan-2-ylphenyl)pyrrolidine-1-carboxylate
CID 155600402
tert-butyl 2-(1-phenylprop-2-enyl)pyrrolidine-1-carboxylate
CID 15320734

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate (CID 82308615) is tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is COc1ccccc1C(N)C1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is NMOFBYWODSUCBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3/c1-17(2,3)22-16(20)19-11-7-9-13(19)15(18)12-8-5-6-10-14(12)21-4/h5-6,8,10,13,15H,7,9,11,18H2,1-4H3.
What are the key properties of tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 306.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[amino-(2-methoxyphenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 82308615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).