(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid

C18H23NO4 — CID 164638073

IUPAC(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
SMILESC=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](C)[C@@H](C(=O)O)O1
InChIInChI=1S/C18H23NO4/c1-12(2)10-19(11-14-7-5-4-6-8-14)17(20)15-9-13(3)16(23-15)18(21)22/h4-8,13,15-16H,1,9-11H2,2-3H3,(H,21,22)/t13-,15-,16-/m0/s1
InChIKeyKLKQKWGPAVXXJX-BPUTZDHNSA-N
MW317.39 g/mol
LogP2.47
Rot. Bonds6

About (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid

(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid (PubChem CID 164638073) has the molecular formula C18H23NO4 and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
PubChem CID164638073
Molecular FormulaC18H23NO4
Molecular Weight317.39 g/mol
Exact Mass317.16
IUPAC Name(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid
SMILESC=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](C)[C@@H](C(=O)O)O1
InChIInChI=1S/C18H23NO4/c1-12(2)10-19(11-14-7-5-4-6-8-14)17(20)15-9-13(3)16(23-15)18(21)22/h4-8,13,15-16H,1,9-11H2,2-3H3,(H,21,22)/t13-,15-,16-/m0/s1
InChIKeyKLKQKWGPAVXXJX-BPUTZDHNSA-N
XLogP2.47
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid?
The IUPAC name of (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid (CID 164638073) is (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid.
What is the SMILES notation for (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid?
The canonical SMILES for (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid is C=C(C)CN(Cc1ccccc1)C(=O)[C@@H]1C[C@H](C)[C@@H](C(=O)O)O1.
What is the InChIKey of (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid?
The InChIKey is KLKQKWGPAVXXJX-BPUTZDHNSA-N. The full InChI is InChI=1S/C18H23NO4/c1-12(2)10-19(11-14-7-5-4-6-8-14)17(20)15-9-13(3)16(23-15)18(21)22/h4-8,13,15-16H,1,9-11H2,2-3H3,(H,21,22)/t13-,15-,16-/m0/s1.
What are the key properties of (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid?
(2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,5S)-5-[benzyl(2-methylprop-2-enyl)carbamoyl]-3-methyloxolane-2-carboxylic acid is sourced from PubChem (CID 164638073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).