2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate

C18H31NO4 — CID 67504541

IUPAC2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCO[C@@H](CC=C)CC1COC(C)(C)N1C(=O)OCC(C)C
InChIInChI=1S/C18H31NO4/c1-7-9-16(21-10-8-2)11-15-13-23-18(5,6)19(15)17(20)22-12-14(3)4/h7-8,14-16H,1-2,9-13H2,3-6H3/t15?,16-/m0/s1
InChIKeyIGEKZKVRTAHULQ-LYKKTTPLSA-N
MW325.45 g/mol
LogP3.75
Rot. Bonds9

About 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate

2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate (PubChem CID 67504541) has the molecular formula C18H31NO4 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate
PubChem CID67504541
Molecular FormulaC18H31NO4
Molecular Weight325.45 g/mol
Exact Mass325.23
IUPAC Name2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate
SMILESC=CCO[C@@H](CC=C)CC1COC(C)(C)N1C(=O)OCC(C)C
InChIInChI=1S/C18H31NO4/c1-7-9-16(21-10-8-2)11-15-13-23-18(5,6)19(15)17(20)22-12-14(3)4/h7-8,14-16H,1-2,9-13H2,3-6H3/t15?,16-/m0/s1
InChIKeyIGEKZKVRTAHULQ-LYKKTTPLSA-N
XLogP3.75
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate?
The IUPAC name of 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate (CID 67504541) is 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate is C=CCO[C@@H](CC=C)CC1COC(C)(C)N1C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate?
The InChIKey is IGEKZKVRTAHULQ-LYKKTTPLSA-N. The full InChI is InChI=1S/C18H31NO4/c1-7-9-16(21-10-8-2)11-15-13-23-18(5,6)19(15)17(20)22-12-14(3)4/h7-8,14-16H,1-2,9-13H2,3-6H3/t15?,16-/m0/s1.
What are the key properties of 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate?
2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate has a molecular weight of 325.45 g/mol, XLogP of 3.75, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2,2-dimethyl-4-[(2S)-2-prop-2-enoxypent-4-enyl]-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 67504541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).