(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid

C13H21NO4 — CID 10562963

IUPAC(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-8-14(10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyZCQMKSFGYOUZLD-UWVGGRQHSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds3

About (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid

(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid (PubChem CID 10562963) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid
PubChem CID10562963
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid
SMILESC=CC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-8-14(10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10-/m0/s1
InChIKeyZCQMKSFGYOUZLD-UWVGGRQHSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Boc-(R)-alpha-allyl-Pro-OH
CID 2761958
(2S)-1-((tert-butoxy)carbonyl)-4-methylidenepyrrolidine-2-carboxylic acid
CID 21727417
1-((Tert-butoxy)carbonyl)-3-methylpyrrolidine-2-carboxylic acid
CID 581834
1-[(Tert-butoxy)carbonyl]-2-(prop-2-en-1-yl)pyrrolidine-2-carboxylic acid
CID 4607339
Boc-(S)-alpha-allyl-Pro-OH
CID 7145647
(2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid
CID 10911346
1-[(Tert-butoxy)carbonyl]-3-ethylpyrrolidine-2-carboxylic acid
CID 18672431
2-[(Tert-butoxy)carbonyl]-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylic acid
CID 21307302
(4S)-1-(tert-Butoxycarbonyl)-4-methyl-L-proline
CID 26596883
(4R)-1-(tert-Butoxycarbonyl)-4-methyl-D-proline
CID 26599272
3-((Tert-butoxy)carbonyl)-3-azabicyclo(3.2.0)hept-6-ene-2-carboxylic acid
CID 167719193
(2s,3r)-N-(t-butyloxycarbonyl)-3-allylproline methyl ester
CID 10659599

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid (CID 10562963) is (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid is C=CC[C@H]1CCN(C(=O)OC(C)(C)C)[C@@H]1C(=O)O.
What is the InChIKey of (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid?
The InChIKey is ZCQMKSFGYOUZLD-UWVGGRQHSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-9-7-8-14(10(9)11(15)16)12(17)18-13(2,3)4/h5,9-10H,1,6-8H2,2-4H3,(H,15,16)/t9-,10-/m0/s1.
What are the key properties of (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid?
(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-prop-2-enylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 10562963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).