butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C16H29NO4 — CID 69261972

IUPACbutyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H](CO)CC1COC(C)(C)N1C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-9-20-15(19)17-14(12-21-16(17,3)4)10-13(11-18)8-6-2/h6,13-14,18H,2,5,7-12H2,1,3-4H3/t13-,14?/m0/s1
InChIKeyNEYWUSFDQBDUPN-LSLKUGRBSA-N
MW299.41 g/mol
LogP2.93
Rot. Bonds8

About butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 69261972) has the molecular formula C16H29NO4 and a molecular weight of 299.41 g/mol. Its IUPAC name is butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebutyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID69261972
Molecular FormulaC16H29NO4
Molecular Weight299.41 g/mol
Exact Mass299.21
IUPAC Namebutyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESC=CC[C@H](CO)CC1COC(C)(C)N1C(=O)OCCCC
InChIInChI=1S/C16H29NO4/c1-5-7-9-20-15(19)17-14(12-21-16(17,3)4)10-13(11-18)8-6-2/h6,13-14,18H,2,5,7-12H2,1,3-4H3/t13-,14?/m0/s1
InChIKeyNEYWUSFDQBDUPN-LSLKUGRBSA-N
XLogP2.93
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.41
LogP ≤ 52.93
H-Bond Donors ≤ 51
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 butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 69261972) is butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is C=CC[C@H](CO)CC1COC(C)(C)N1C(=O)OCCCC.
What is the InChIKey of butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NEYWUSFDQBDUPN-LSLKUGRBSA-N. The full InChI is InChI=1S/C16H29NO4/c1-5-7-9-20-15(19)17-14(12-21-16(17,3)4)10-13(11-18)8-6-2/h6,13-14,18H,2,5,7-12H2,1,3-4H3/t13-,14?/m0/s1.
What are the key properties of butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 299.41 g/mol, XLogP of 2.93, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2S)-2-(hydroxymethyl)pent-4-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 69261972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).