(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid

C13H21NO4 — CID 170902135

IUPAC(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5+/t9-,10-/m0/s1
InChIKeyPTZDQRXQOFCXGD-QEBMPYFUSA-N
MW255.31 g/mol
LogP2.13
Rot. Bonds2

About (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid

(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid (PubChem CID 170902135) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid
PubChem CID170902135
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid
SMILESC/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O
InChIInChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5+/t9-,10-/m0/s1
InChIKeyPTZDQRXQOFCXGD-QEBMPYFUSA-N
XLogP2.13
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.13
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

1-((Tert-butoxy)carbonyl)-3-(prop-2-en-1-yl)pyrrolidine-3-carboxylic acid
CID 79421148
rac-(3R,4R)-1-((tert-butoxy)carbonyl)-4-((1E)-prop-1-en-1-yl)pyrrolidine-3-carboxylic acid
CID 125515371
1-[(Tert-butoxy)carbonyl]-3-ethenylpyrrolidine-3-carboxylic acid
CID 167725229
1-[(E)-5-methylhex-2-enyl]pyrrolidine-3-carboxylic acid
CID 22322909
1-(tert-Butoxycarbonyl)-2,3,4,7-tetrahydro-1H-azepine-3-carboxylic acid
CID 71463968
1-(5-Methylhex-2-enyl)pyrrolidine-3-carboxylic acid
CID 73882428
2-[[(2-Methylpropan-2-yl)oxycarbonyl-prop-2-enylamino]methyl]pent-4-enoic acid
CID 88144320
1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(1-hydroxyethenyl)pyrrolidine-1,3-dicarboxylate
CID 90130611
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095052
(4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 129095067
1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,7,8-tetrahydro-2H-azocine-3-carboxylic acid
CID 129966674
1-[(2-Methylpropan-2-yl)oxycarbonyl]-4-prop-2-enylpyrrolidine-3-carboxylic acid
CID 135181065

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid (CID 170902135) is (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid is C/C=C/[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1C(=O)O.
What is the InChIKey of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PTZDQRXQOFCXGD-QEBMPYFUSA-N. The full InChI is InChI=1S/C13H21NO4/c1-5-6-9-7-14(8-10(9)11(15)16)12(17)18-13(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,15,16)/b6-5+/t9-,10-/m0/s1.
What are the key properties of (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid?
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-[(E)-prop-1-enyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 170902135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).