tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate

C17H28N2O4 — CID 86662907

IUPACtert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyDXAUDDYOKIDCIH-STQMWFEESA-N
MW324.42 g/mol
LogP2.91
Rot. Bonds2

About tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate

tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate (PubChem CID 86662907) has the molecular formula C17H28N2O4 and a molecular weight of 324.42 g/mol. Its IUPAC name is tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
PubChem CID86662907
Molecular FormulaC17H28N2O4
Molecular Weight324.42 g/mol
Exact Mass324.20
IUPAC Nametert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate
SMILESC#CC[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H28N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3,(H,18,20)/t12-,13-/m0/s1
InChIKeyDXAUDDYOKIDCIH-STQMWFEESA-N
XLogP2.91
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.42
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(3S,5R)-1-acetyl-5-ethylpyrrolidin-3-yl]carbamate
CID 143810553
tert-butyl 2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 52911109
tert-butyl (2S,4S)-2-(hydroxymethyl)-4-(methylamino)pyrrolidine-1-carboxylate
CID 53484855
tert-butyl (2S,4R)-2-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-1-carboxylate
CID 95913489
(2S,4R)-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1,2-dicarboxylic acid
CID 139415640
1-O-tert-butyl 2-O-methyl (2S,3R,4S)-3-hydroxy-4-prop-2-ynylpyrrolidine-1,2-dicarboxylate
CID 137487143
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl (2S,4R)-2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 135355640
tert-butyl N-[(1S)-3-carbamothioylcyclopentyl]carbamate
CID 59028671
tert-butyl N-[(1R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 22884203
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
(2R,4R)-2-tert-butyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylic acid
CID 87070395

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate (CID 86662907) is tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate is C#CC[C@H]1C[C@H](NC(=O)OC(C)(C)C)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate?
The InChIKey is DXAUDDYOKIDCIH-STQMWFEESA-N. The full InChI is InChI=1S/C17H28N2O4/c1-8-9-13-10-12(18-14(20)22-16(2,3)4)11-19(13)15(21)23-17(5,6)7/h1,12-13H,9-11H2,2-7H3,(H,18,20)/t12-,13-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate has a molecular weight of 324.42 g/mol, XLogP of 2.91, 2 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-[(2-methylpropan-2-yl)oxycarbonylamino]-2-prop-2-ynylpyrrolidine-1-carboxylate is sourced from PubChem (CID 86662907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).