tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate

C15H28N2O3 — CID 68999639

IUPACtert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC2CCOCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-4-12(11-17)10-16-13-5-8-19-9-6-13/h12-13,16H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyFGDWIVQHUZLSDE-GFCCVEGCSA-N
MW284.40 g/mol
LogP2.01
Rot. Bonds3

About tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate (PubChem CID 68999639) has the molecular formula C15H28N2O3 and a molecular weight of 284.40 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
PubChem CID68999639
Molecular FormulaC15H28N2O3
Molecular Weight284.40 g/mol
Exact Mass284.21
IUPAC Nametert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](CNC2CCOCC2)C1
InChIInChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-4-12(11-17)10-16-13-5-8-19-9-6-13/h12-13,16H,4-11H2,1-3H3/t12-/m1/s1
InChIKeyFGDWIVQHUZLSDE-GFCCVEGCSA-N
XLogP2.01
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.40
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[2-(oxan-4-ylamino)ethyl]pyrrolidine-1-carboxylate
CID 103699268
tert-butyl 3-[(piperidin-4-ylamino)methyl]pyrrolidine-1-carboxylate
CID 107242457
tert-butyl (3S)-3-(oxan-4-ylmethylamino)piperidine-1-carboxylate
CID 84592299
tert-butyl 3-[[(1,1-dioxothian-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242420
tert-butyl 3-[[(2-ethyloxan-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242518
tert-butyl 3-[[(1-propan-2-ylpiperidin-4-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 104530945
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
tert-butyl (3S)-3-[(cyclobutylamino)methyl]piperidine-1-carboxylate
CID 96995948
tert-butyl 3-[[(4,4-dimethylcycloheptyl)amino]methyl]pyrrolidine-1-carboxylate
CID 107242429
tert-butyl 3-[(thiolan-3-ylamino)methyl]pyrrolidine-1-carboxylate
CID 75504138
tert-butyl 3-[2-(oxan-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 167013141
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
CID 107239420

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate (CID 68999639) is tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](CNC2CCOCC2)C1.
What is the InChIKey of tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate?
The InChIKey is FGDWIVQHUZLSDE-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H28N2O3/c1-15(2,3)20-14(18)17-7-4-12(11-17)10-16-13-5-8-19-9-6-13/h12-13,16H,4-11H2,1-3H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate has a molecular weight of 284.40 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(oxan-4-ylamino)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 68999639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).