(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C8H12ClNO3 — CID 13347870

IUPAC(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CCl
InChIInChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyBMIPCCMPWHPOGN-ZCFIWIBFSA-N
MW205.64 g/mol
LogP1.23
Rot. Bonds2

About (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 13347870) has the molecular formula C8H12ClNO3 and a molecular weight of 205.64 g/mol. Its IUPAC name is (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID13347870
Molecular FormulaC8H12ClNO3
Molecular Weight205.64 g/mol
Exact Mass205.05
IUPAC Name(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)CCl
InChIInChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3/t6-/m1/s1
InChIKeyBMIPCCMPWHPOGN-ZCFIWIBFSA-N
XLogP1.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.64
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-Isopropyl-3-propionyl-2-oxazolidinone
CID 190974
(4R)-3-Propanoyl-4-(propan-2-yl)-1,3-oxazolidin-2-one
CID 643512
(S)-(+)-4-Isopropyl-3-propionyl-2-oxazolidinone
CID 853160
N-acetyl-(4s)-isopropyl 2-oxazolidinone
CID 11126719
2-Oxazolidinone, 3-(chloroacetyl)-4-(1-methylethyl)-, (R)-
CID 13347871
3-Acetyl-4-isopropyloxazolidin-2-one
CID 5323935
(4R)-3-acetyl-4-propan-2-yl-2-oxazolidinone
CID 15939087
3-(2-Chloro-2-fluoroacetyl)-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 101892802
(S)-3-(2-Chloroacetyl)-4-isopropyloxazolidin-2-one
CID 13347869
2-Chloro-1-[4-(propan-2-yl)-1,3-oxazolidin-3-yl]ethan-1-one
CID 13658528
2,2-Dichloro-1-(2-methyl-2-propan-2-yl-1,3-oxazolidin-3-yl)ethanone
CID 12906908
(4S)-3-(3-chloropropyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 18658074

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 13347870) is (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)CCl.
What is the InChIKey of (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BMIPCCMPWHPOGN-ZCFIWIBFSA-N. The full InChI is InChI=1S/C8H12ClNO3/c1-5(2)6-4-13-8(12)10(6)7(11)3-9/h5-6H,3-4H2,1-2H3/t6-/m1/s1.
What are the key properties of (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 205.64 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-chloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 13347870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).