tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate

C16H31N3O4 — CID 126846352

IUPACtert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCCCN2CCOCC2)C1
InChIInChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)19-11-13(14(20)12-19)17-5-4-6-18-7-9-22-10-8-18/h13-14,17,20H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyZKEYEYBMJGJWHQ-ZIAGYGMSSA-N
MW329.44 g/mol
LogP0.28
Rot. Bonds5

About tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate

tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate (PubChem CID 126846352) has the molecular formula C16H31N3O4 and a molecular weight of 329.44 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
PubChem CID126846352
Molecular FormulaC16H31N3O4
Molecular Weight329.44 g/mol
Exact Mass329.23
IUPAC Nametert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCCCN2CCOCC2)C1
InChIInChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)19-11-13(14(20)12-19)17-5-4-6-18-7-9-22-10-8-18/h13-14,17,20H,4-12H2,1-3H3/t13-,14-/m1/s1
InChIKeyZKEYEYBMJGJWHQ-ZIAGYGMSSA-N
XLogP0.28
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 50.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (3R,4R)-3-hydroxy-4-(octylamino)pyrrolidine-1-carboxylate
CID 126846348
tert-butyl (3S,4S)-3-hydroxy-4-(pentadecylamino)pyrrolidine-1-carboxylate
CID 167356541
tert-butyl (3R,4R)-3-hydroxy-4-(3-propan-2-yloxypropylamino)pyrrolidine-1-carboxylate
CID 126846381
tert-butyl 4-(2-morpholin-4-ylethylamino)piperidine-1-carboxylate
CID 103618127
tert-butyl 4-[3-(cyclopropylamino)propyl]piperazine-1-carboxylate
CID 107243480
tert-butyl (3R,4R)-3-[2-(4-fluorophenyl)ethylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846366
tert-butyl 3-[[2-(benzylsulfonylmethyl)-4-morpholin-4-yl-4-oxobutyl]amino]-4-hydroxypyrrolidine-1-carboxylate
CID 139996842
tert-butyl 4-[[[ethylamino-(3-morpholin-4-ylpropylamino)methylidene]amino]methyl]piperidine-1-carboxylate;hydroiodide
CID 110972060
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 2-(3-morpholin-4-ylpropylamino)propanoate
CID 66336839
tert-butyl 3-(2-pyrrolidin-1-ylethylamino)azetidine-1-carboxylate
CID 63303169
tert-butyl N-[2-(3-morpholin-4-ylpropylcarbamothioylamino)ethyl]carbamate
CID 84550530

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate (CID 126846352) is tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)[C@H](NCCCN2CCOCC2)C1.
What is the InChIKey of tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate?
The InChIKey is ZKEYEYBMJGJWHQ-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H31N3O4/c1-16(2,3)23-15(21)19-11-13(14(20)12-19)17-5-4-6-18-7-9-22-10-8-18/h13-14,17,20H,4-12H2,1-3H3/t13-,14-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate?
tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate has a molecular weight of 329.44 g/mol, XLogP of 0.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-hydroxy-4-(3-morpholin-4-ylpropylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 126846352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).