(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one

C9H16ClNO2 — CID 11127416

IUPAC(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1[C@H](C)OC(=O)N[C@@H]1CCl
InChIInChI=1S/C9H16ClNO2/c1-5(2)8-6(3)13-9(12)11-7(8)4-10/h5-8H,4H2,1-3H3,(H,11,12)/t6-,7+,8-/m0/s1
InChIKeyHXBJGTPMYILSSF-RNJXMRFFSA-N
MW205.68 g/mol
LogP1.99
Rot. Bonds2

About (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one

(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one (PubChem CID 11127416) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one
PubChem CID11127416
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one
SMILESCC(C)[C@H]1[C@H](C)OC(=O)N[C@@H]1CCl
InChIInChI=1S/C9H16ClNO2/c1-5(2)8-6(3)13-9(12)11-7(8)4-10/h5-8H,4H2,1-3H3,(H,11,12)/t6-,7+,8-/m0/s1
InChIKeyHXBJGTPMYILSSF-RNJXMRFFSA-N
XLogP1.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one?
The IUPAC name of (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one (CID 11127416) is (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one.
What is the SMILES notation for (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one?
The canonical SMILES for (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one is CC(C)[C@H]1[C@H](C)OC(=O)N[C@@H]1CCl.
What is the InChIKey of (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one?
The InChIKey is HXBJGTPMYILSSF-RNJXMRFFSA-N. The full InChI is InChI=1S/C9H16ClNO2/c1-5(2)8-6(3)13-9(12)11-7(8)4-10/h5-8H,4H2,1-3H3,(H,11,12)/t6-,7+,8-/m0/s1.
What are the key properties of (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one?
(4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one has a molecular weight of 205.68 g/mol, XLogP of 1.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R,6S)-4-(chloromethyl)-6-methyl-5-propan-2-yl-1,3-oxazinan-2-one is sourced from PubChem (CID 11127416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).