methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate

C16H21F2N3O4S — CID 164544783

IUPACmethyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc(S(C)(=O)=O)nc3c2CCCC3(F)F)C1
InChIInChI=1S/C16H21F2N3O4S/c1-25-12(22)8-10-5-7-21(9-10)14-11-4-3-6-16(17,18)13(11)19-15(20-14)26(2,23)24/h10H,3-9H2,1-2H3
InChIKeySVDNIHGDINGNLT-UHFFFAOYSA-N
MW389.42 g/mol
LogP1.70
Rot. Bonds4

About methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate

methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate (PubChem CID 164544783) has the molecular formula C16H21F2N3O4S and a molecular weight of 389.42 g/mol. Its IUPAC name is methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
PubChem CID164544783
Molecular FormulaC16H21F2N3O4S
Molecular Weight389.42 g/mol
Exact Mass389.12
IUPAC Namemethyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate
SMILESCOC(=O)CC1CCN(c2nc(S(C)(=O)=O)nc3c2CCCC3(F)F)C1
InChIInChI=1S/C16H21F2N3O4S/c1-25-12(22)8-10-5-7-21(9-10)14-11-4-3-6-16(17,18)13(11)19-15(20-14)26(2,23)24/h10H,3-9H2,1-2H3
InChIKeySVDNIHGDINGNLT-UHFFFAOYSA-N
XLogP1.70
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate with MolForge

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Related Compounds

methyl 2-[(1S,5R)-3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1S,5R)-3-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 165063831
methyl 2-[(1S,5R)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 164724876
methyl 2-[1-[8,8-difluoro-2-[(2S)-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]azetidin-3-yl]acetate
CID 164544789
methyl 2-[(3S)-1-[7,7-difluoro-2-(3-fluoro-2-methylazetidin-1-yl)-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]pyrrolidin-3-yl]acetate
CID 170939416
methyl 2-[1-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)azetidin-3-yl]acetate
CID 164544754
2-[(3R)-1-[8,8-difluoro-2-[(2S)-3-fluoro-2-methylazetidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]pyrrolidin-3-yl]acetic acid
CID 170939519
methyl 2-[3-[8,8-difluoro-2-[(2S)-2-methylpiperidin-1-yl]-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 157021083
methyl 2-[3-(8,8-difluoro-2-methylsulfanyl-6,7-dihydro-5H-quinazolin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 154663274
3,3-difluoro-2-methylazetidine;methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-7,7-difluoro-5,6-dihydrocyclopenta[d]pyrimidin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate;methyl 2-[(1R,5S)-3-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)-3-azabicyclo[3.1.0]hexan-6-yl]acetate;hydrochloride
CID 164984923
methyl 2-[(1S,5R)-3-[2-(3,3-difluoro-2-methylazetidin-1-yl)-8,8-difluoro-6,7-dihydro-5H-quinazolin-4-yl]-3-azabicyclo[3.1.0]hexan-6-yl]acetate
CID 155039392
methyl 2-[1-[4-cyano-5,5-difluoro-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
CID 164544782
methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
CID 170939478

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate?
The IUPAC name of methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate (CID 164544783) is methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate is COC(=O)CC1CCN(c2nc(S(C)(=O)=O)nc3c2CCCC3(F)F)C1.
What is the InChIKey of methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate?
The InChIKey is SVDNIHGDINGNLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O4S/c1-25-12(22)8-10-5-7-21(9-10)14-11-4-3-6-16(17,18)13(11)19-15(20-14)26(2,23)24/h10H,3-9H2,1-2H3.
What are the key properties of methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate?
methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate has a molecular weight of 389.42 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(8,8-difluoro-2-methylsulfonyl-6,7-dihydro-5H-quinazolin-4-yl)pyrrolidin-3-yl]acetate is sourced from PubChem (CID 164544783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).