tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate

C17H35N3O2 — CID 103801751

IUPACtert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)CC(CNC1CCN(C(=O)OC(C)(C)C)C1)N(C)C
InChIInChI=1S/C17H35N3O2/c1-13(2)10-15(19(6)7)11-18-14-8-9-20(12-14)16(21)22-17(3,4)5/h13-15,18H,8-12H2,1-7H3
InChIKeyAKQMEVJXTGPOHS-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.56
Rot. Bonds6

About tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate

tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate (PubChem CID 103801751) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate
PubChem CID103801751
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Nametert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate
SMILESCC(C)CC(CNC1CCN(C(=O)OC(C)(C)C)C1)N(C)C
InChIInChI=1S/C17H35N3O2/c1-13(2)10-15(19(6)7)11-18-14-8-9-20(12-14)16(21)22-17(3,4)5/h13-15,18H,8-12H2,1-7H3
InChIKeyAKQMEVJXTGPOHS-UHFFFAOYSA-N
XLogP2.56
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 3-[(2-fluoro-2-methylpropyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[(2-oxo-2-piperidin-1-ylethyl)amino]pyrrolidine-1-carboxylate
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tert-butyl 3-[(2,2-dimethylcyclopropyl)methylamino]pyrrolidine-1-carboxylate
CID 103802015
tert-butyl 4-(2-methoxypropylamino)piperidine-1-carboxylate
CID 102696916
tert-butyl 3-(1-aminopropan-2-ylamino)pyrrolidine-1-carboxylate
CID 107239410
tert-butyl 3-(cycloheptylmethylamino)pyrrolidine-1-carboxylate
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tert-butyl 3-(2-ethylbutanoylamino)pyrrolidine-1-carboxylate;ethane
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate (CID 103801751) is tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate is CC(C)CC(CNC1CCN(C(=O)OC(C)(C)C)C1)N(C)C.
What is the InChIKey of tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate?
The InChIKey is AKQMEVJXTGPOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-13(2)10-15(19(6)7)11-18-14-8-9-20(12-14)16(21)22-17(3,4)5/h13-15,18H,8-12H2,1-7H3.
What are the key properties of tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate has a molecular weight of 313.49 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(dimethylamino)-4-methylpentyl]amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103801751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).