tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate

C17H30N2O4 — CID 67093122

IUPACtert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCC(CN[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-7-8-13-9-10-14(11-18-12(2)15(20)22-6)19(13)16(21)23-17(3,4)5/h7,12-14,18H,1,8-11H2,2-6H3/t12-,13?,14?/m0/s1
InChIKeyBNACGULKUHKSIJ-HSBZDZAISA-N
MW326.44 g/mol
LogP2.48
Rot. Bonds6

About tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate

tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate (PubChem CID 67093122) has the molecular formula C17H30N2O4 and a molecular weight of 326.44 g/mol. Its IUPAC name is tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
PubChem CID67093122
Molecular FormulaC17H30N2O4
Molecular Weight326.44 g/mol
Exact Mass326.22
IUPAC Nametert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate
SMILESC=CCC1CCC(CN[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C17H30N2O4/c1-7-8-13-9-10-14(11-18-12(2)15(20)22-6)19(13)16(21)23-17(3,4)5/h7,12-14,18H,1,8-11H2,2-6H3/t12-,13?,14?/m0/s1
InChIKeyBNACGULKUHKSIJ-HSBZDZAISA-N
XLogP2.48
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.44
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S,5R)-2-(hydroxymethyl)-5-prop-2-enylpyrrolidine-1-carboxylate
CID 67093055
1-O-tert-butyl 2-O-methyl (2S,6R)-6-prop-2-enylpiperidine-1,2-dicarboxylate
CID 67092681
1-O-tert-butyl 2-O-ethyl 5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 66750521
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 59828299
(2S,6R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-6-prop-2-enylpiperidine-2-carboxylic acid
CID 141291212
tert-butyl (2S,5R)-1-(2-methoxy-2-oxoacetyl)-5-prop-2-enylpyrrolidine-2-carboxylate
CID 11426478
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]methyl]-6-prop-2-enylpiperidine-1-carboxylate
CID 67093143
methyl (2S)-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enoyl]-5-prop-2-enylpyrrolidine-2-carboxylate
CID 168981103
tert-butyl (2S,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-prop-2-enylpyrrolidine-1-carboxylate
CID 101384187
tert-butyl 2-prop-2-enylpyrrolidine-1-carboxylate
CID 3755290
methyl 2-(cyclopropylmethylamino)propanoate
CID 60780744
ditert-butyl (2S,5S)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1,2-dicarboxylate
CID 167395986

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate (CID 67093122) is tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate is C=CCC1CCC(CN[C@@H](C)C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
The InChIKey is BNACGULKUHKSIJ-HSBZDZAISA-N. The full InChI is InChI=1S/C17H30N2O4/c1-7-8-13-9-10-14(11-18-12(2)15(20)22-6)19(13)16(21)23-17(3,4)5/h7,12-14,18H,1,8-11H2,2-6H3/t12-,13?,14?/m0/s1.
What are the key properties of tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate?
tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate has a molecular weight of 326.44 g/mol, XLogP of 2.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]methyl]-5-prop-2-enylpyrrolidine-1-carboxylate is sourced from PubChem (CID 67093122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).