tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate

C19H30N2O3 — CID 145269382

IUPACtert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)ccc1C
InChIInChI=1S/C19H30N2O3/c1-6-15-9-14(8-7-13(15)2)12-23-17-11-21(10-16(17)20)18(22)24-19(3,4)5/h7-9,16-17H,6,10-12,20H2,1-5H3/t16-,17-/m0/s1
InChIKeyUFINZNZTTYTGNF-IRXDYDNUSA-N
MW334.46 g/mol
LogP3.02
Rot. Bonds4

About tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate

tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate (PubChem CID 145269382) has the molecular formula C19H30N2O3 and a molecular weight of 334.46 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
PubChem CID145269382
Molecular FormulaC19H30N2O3
Molecular Weight334.46 g/mol
Exact Mass334.23
IUPAC Nametert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate
SMILESCCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)ccc1C
InChIInChI=1S/C19H30N2O3/c1-6-15-9-14(8-7-13(15)2)12-23-17-11-21(10-16(17)20)18(22)24-19(3,4)5/h7-9,16-17H,6,10-12,20H2,1-5H3/t16-,17-/m0/s1
InChIKeyUFINZNZTTYTGNF-IRXDYDNUSA-N
XLogP3.02
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S,4S)-3-amino-4-ethoxypyrrolidine-1-carboxylate
CID 27281446
tert-butyl (3S,4R)-4-amino-3-phenylmethoxypiperidine-1-carboxylate
CID 91478771
tert-butyl (3R,4R)-3-amino-4-[[4-(trifluoromethyl)phenyl]methoxy]piperidine-1-carboxylate
CID 166100800
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl 3-[(3-bromo-4-methylphenyl)methylamino]azetidine-1-carboxylate
CID 107241926
tert-butyl 3-amino-4-ethoxypiperidine-1-carboxylate
CID 75355534
tert-butyl (3R,4S)-4-amino-3-ethoxypiperidine-1-carboxylate
CID 86648467
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] (2S,6R)-2,6-dimethylpiperazine-1,4-dicarboxylate
CID 69142570
4-O-tert-butyl 1-O-[(4-ethyl-2-fluorophenyl)methyl] 2,6-dimethylpiperazine-1,4-dicarboxylate
CID 69142572
benzyl (3R,4R)-3-amino-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-1-carboxylate
CID 154462312
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate (CID 145269382) is tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate is CCc1cc(CO[C@H]2CN(C(=O)OC(C)(C)C)C[C@@H]2N)ccc1C.
What is the InChIKey of tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
The InChIKey is UFINZNZTTYTGNF-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H30N2O3/c1-6-15-9-14(8-7-13(15)2)12-23-17-11-21(10-16(17)20)18(22)24-19(3,4)5/h7-9,16-17H,6,10-12,20H2,1-5H3/t16-,17-/m0/s1.
What are the key properties of tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate?
tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate has a molecular weight of 334.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4S)-3-amino-4-[(3-ethyl-4-methylphenyl)methoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 145269382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).