tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

C19H31N3O3 — CID 142325511

IUPACtert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)Cc1ccc(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)22-12-15(20)10-16(22)13-24-17-8-6-14(7-9-17)11-21(4)5/h6-9,15-16H,10-13,20H2,1-5H3/t15-,16-/m0/s1
InChIKeySPANINZOPOIHLS-HOTGVXAUSA-N
MW349.48 g/mol
LogP2.46
Rot. Bonds5

About tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (PubChem CID 142325511) has the molecular formula C19H31N3O3 and a molecular weight of 349.48 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
PubChem CID142325511
Molecular FormulaC19H31N3O3
Molecular Weight349.48 g/mol
Exact Mass349.24
IUPAC Nametert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
SMILESCN(C)Cc1ccc(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)22-12-15(20)10-16(22)13-24-17-8-6-14(7-9-17)11-21(4)5/h6-9,15-16H,10-13,20H2,1-5H3/t15-,16-/m0/s1
InChIKeySPANINZOPOIHLS-HOTGVXAUSA-N
XLogP2.46
TPSA68.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2S,4S)-2-[(4-ethoxycarbonylphenoxy)methyl]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71189053
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 142326148
tert-butyl (2R,4S)-4-amino-2-(aminomethyl)pyrrolidine-1-carboxylate
CID 131124333
tert-butyl (2S,4R)-4-amino-2-[[tert-butyl(diphenyl)silyl]oxymethyl]pyrrolidine-1-carboxylate
CID 69332987
tert-butyl (2R,4R)-4-azido-2-[(4-fluorophenoxy)methyl]pyrrolidine-1-carboxylate
CID 86635158
tert-butyl 4-[(2-aminoacetyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-[(4-phenylphenoxy)methyl]pyrrolidine-1-carboxylate
CID 22458710
tert-butyl 4-[(4-fluorophenyl)methyl]-2-(methylsulfonyloxymethyl)pyrrolidine-1-carboxylate
CID 126676776
tert-butyl (2R,4S)-4-amino-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 124662507
tert-butyl 4-amino-2-[(3-methylpyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 175594788
tert-butyl (2R)-4-amino-2-[(5-methylpyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 175594772
tert-butyl (2S,4R)-4-(3-aminophenoxy)-2-[(3-aminophenoxy)methyl]pyrrolidine-1-carboxylate
CID 90179003

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate (CID 142325511) is tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is CN(C)Cc1ccc(OC[C@@H]2C[C@H](N)CN2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
The InChIKey is SPANINZOPOIHLS-HOTGVXAUSA-N. The full InChI is InChI=1S/C19H31N3O3/c1-19(2,3)25-18(23)22-12-15(20)10-16(22)13-24-17-8-6-14(7-9-17)11-21(4)5/h6-9,15-16H,10-13,20H2,1-5H3/t15-,16-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate has a molecular weight of 349.48 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142325511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).