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

C16H22Cl2N2O3 — CID 142326148

IUPACtert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N2O3/c1-16(2,3)23-15(21)20-8-11(19)7-12(20)9-22-14-5-4-10(17)6-13(14)18/h4-6,11-12H,7-9,19H2,1-3H3/t11-,12-/m0/s1
InChIKeyPUIBVAVMDXWJAU-RYUDHWBXSA-N
MW361.27 g/mol
LogP3.71
Rot. Bonds3

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

tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate (PubChem CID 142326148) has the molecular formula C16H22Cl2N2O3 and a molecular weight of 361.27 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
PubChem CID142326148
Molecular FormulaC16H22Cl2N2O3
Molecular Weight361.27 g/mol
Exact Mass360.10
IUPAC Nametert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1COc1ccc(Cl)cc1Cl
InChIInChI=1S/C16H22Cl2N2O3/c1-16(2,3)23-15(21)20-8-11(19)7-12(20)9-22-14-5-4-10(17)6-13(14)18/h4-6,11-12H,7-9,19H2,1-3H3/t11-,12-/m0/s1
InChIKeyPUIBVAVMDXWJAU-RYUDHWBXSA-N
XLogP3.71
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.27
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S,4S)-4-amino-2-[[4-[(dimethylamino)methyl]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 142325511
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)-4-amino-2-[(5-methylpyrazol-1-yl)methyl]pyrrolidine-1-carboxylate
CID 175594772
tert-butyl 2-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 175986579
tert-butyl (2R,4S)-4-hydroxy-2-(phenoxymethyl)pyrrolidine-1-carboxylate
CID 70266467
tert-butyl (2S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]-2-methylazetidine-1-carboxylate
CID 175522499
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 2-[3-[(2,4-dichlorophenoxy)methyl]phenoxy]azetidine-1-carboxylate
CID 175987701
tert-butyl 4-[[5-[(2,4-dichlorophenoxy)methyl]furan-2-yl]methyl]piperidine-1-carboxylate
CID 164601895
2-(2,4-dichlorophenoxy)-1-(2,4-dimethylpiperazin-1-yl)ethanone
CID 110707765

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate (CID 142326148) is tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](N)C[C@H]1COc1ccc(Cl)cc1Cl.
What is the InChIKey of tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate?
The InChIKey is PUIBVAVMDXWJAU-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H22Cl2N2O3/c1-16(2,3)23-15(21)20-8-11(19)7-12(20)9-22-14-5-4-10(17)6-13(14)18/h4-6,11-12H,7-9,19H2,1-3H3/t11-,12-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate has a molecular weight of 361.27 g/mol, XLogP of 3.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-4-amino-2-[(2,4-dichlorophenoxy)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142326148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).