(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid

C17H29NO5 — CID 66993929

IUPAC(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCCC=CC[C@@]1(C(C)(C)C)C(O)CCN1C(=O)O
InChIInChI=1S/C17H29NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8,13,19H,5,7,9-12H2,1-4H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyMMKLOKFXJJWRGP-RUINGEJQSA-N
MW327.42 g/mol
LogP2.81
Rot. Bonds6

About (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid

(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid (PubChem CID 66993929) has the molecular formula C17H29NO5 and a molecular weight of 327.42 g/mol. Its IUPAC name is (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid
PubChem CID66993929
Molecular FormulaC17H29NO5
Molecular Weight327.42 g/mol
Exact Mass327.20
IUPAC Name(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid
SMILESCOC(=O)CCCC=CC[C@@]1(C(C)(C)C)C(O)CCN1C(=O)O
InChIInChI=1S/C17H29NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8,13,19H,5,7,9-12H2,1-4H3,(H,21,22)/t13?,17-/m0/s1
InChIKeyMMKLOKFXJJWRGP-RUINGEJQSA-N
XLogP2.81
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid (CID 66993929) is (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid is COC(=O)CCCC=CC[C@@]1(C(C)(C)C)C(O)CCN1C(=O)O.
What is the InChIKey of (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid?
The InChIKey is MMKLOKFXJJWRGP-RUINGEJQSA-N. The full InChI is InChI=1S/C17H29NO5/c1-16(2,3)17(13(19)10-12-18(17)15(21)22)11-8-6-5-7-9-14(20)23-4/h6,8,13,19H,5,7,9-12H2,1-4H3,(H,21,22)/t13?,17-/m0/s1.
What are the key properties of (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid?
(2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid has a molecular weight of 327.42 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-tert-butyl-3-hydroxy-2-(7-methoxy-7-oxohept-2-enyl)pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 66993929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).