ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

C12H14ClNO3 — CID 92715847

IUPACethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2ccc(Cl)cc2N1
InChIInChI=1S/C12H14ClNO3/c1-2-16-12(15)6-9-7-17-11-4-3-8(13)5-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyBOUMWQQBKCTPAS-VIFPVBQESA-N
MW255.70 g/mol
LogP2.47
Rot. Bonds3

About ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate

ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate (PubChem CID 92715847) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
PubChem CID92715847
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Nameethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
SMILESCCOC(=O)C[C@H]1COc2ccc(Cl)cc2N1
InChIInChI=1S/C12H14ClNO3/c1-2-16-12(15)6-9-7-17-11-4-3-8(13)5-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1
InChIKeyBOUMWQQBKCTPAS-VIFPVBQESA-N
XLogP2.47
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 46344355
ethyl 2-[(3S)-7-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate
CID 92715845
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 118599776
ethyl 2-(7-bromo-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate;hydrochloride
CID 170917114
ethyl 2-(5-amino-7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)acetate
CID 140971708
ethyl 2-[(3R)-7-chloro-4-(3-oxo-4H-1,4-benzoxazine-6-carbonyl)-2,3-dihydro-1,4-benzoxazin-3-yl]acetate
CID 131736336
ethyl 2-(6-chloro-2-oxo-1,3-dihydroindol-3-yl)acetate
CID 132542519
ethyl 6-chloro-3,4-dihydro-2H-chromene-3-carboxylate
CID 53408410
ethyl 2-(6-hydroxy-3,4-dihydro-2H-chromen-3-yl)acetate
CID 54031380
(7-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl)methanamine
CID 84619592
ethyl 2-(6-methyl-1,2,3,4-tetrahydroquinolin-2-yl)acetate
CID 123645338
ethyl 2-[1-[4-chloro-2-(dihydroxyamino)phenyl]piperidin-4-yl]acetate
CID 88929305

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The IUPAC name of ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate (CID 92715847) is ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate.
What is the SMILES notation for ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The canonical SMILES for ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate is CCOC(=O)C[C@H]1COc2ccc(Cl)cc2N1.
What is the InChIKey of ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
The InChIKey is BOUMWQQBKCTPAS-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-2-16-12(15)6-9-7-17-11-4-3-8(13)5-10(11)14-9/h3-5,9,14H,2,6-7H2,1H3/t9-/m0/s1.
What are the key properties of ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate?
ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate has a molecular weight of 255.70 g/mol, XLogP of 2.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3S)-6-chloro-3,4-dihydro-2H-1,4-benzoxazin-3-yl]acetate is sourced from PubChem (CID 92715847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).