1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one

C11H19NO2 — CID 15688637

IUPAC1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](C(C)C)COC1(C)C
InChIInChI=1S/C11H19NO2/c1-6-10(13)12-9(8(2)3)7-14-11(12,4)5/h6,8-9H,1,7H2,2-5H3/t9-/m1/s1
InChIKeyBMSUWDPOSOISDJ-SECBINFHSA-N
MW197.28 g/mol
LogP1.79
Rot. Bonds2

About 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one

1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one (PubChem CID 15688637) has the molecular formula C11H19NO2 and a molecular weight of 197.28 g/mol. Its IUPAC name is 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one
PubChem CID15688637
Molecular FormulaC11H19NO2
Molecular Weight197.28 g/mol
Exact Mass197.14
IUPAC Name1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one
SMILESC=CC(=O)N1[C@@H](C(C)C)COC1(C)C
InChIInChI=1S/C11H19NO2/c1-6-10(13)12-9(8(2)3)7-14-11(12,4)5/h6,8-9H,1,7H2,2-5H3/t9-/m1/s1
InChIKeyBMSUWDPOSOISDJ-SECBINFHSA-N
XLogP1.79
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.28
LogP ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one?
The IUPAC name of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one (CID 15688637) is 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one?
The canonical SMILES for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one is C=CC(=O)N1[C@@H](C(C)C)COC1(C)C.
What is the InChIKey of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one?
The InChIKey is BMSUWDPOSOISDJ-SECBINFHSA-N. The full InChI is InChI=1S/C11H19NO2/c1-6-10(13)12-9(8(2)3)7-14-11(12,4)5/h6,8-9H,1,7H2,2-5H3/t9-/m1/s1.
What are the key properties of 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one?
1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one has a molecular weight of 197.28 g/mol, XLogP of 1.79, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2,2-dimethyl-4-propan-2-yl-1,3-oxazolidin-3-yl]prop-2-en-1-one is sourced from PubChem (CID 15688637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).