tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate

C18H25F2N3O4S — CID 168954088

IUPACtert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1
InChIInChI=1S/C18H25F2N3O4S/c1-17(2,3)27-16(24)23-9-6-11(7-10-23)13-12-5-8-18(19,20)14(12)22-15(21-13)28(4,25)26/h11H,5-10H2,1-4H3
InChIKeyHYZMXBDROKEXSN-UHFFFAOYSA-N
MW417.48 g/mol
LogP3.03
Rot. Bonds2

About tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate

tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate (PubChem CID 168954088) has the molecular formula C18H25F2N3O4S and a molecular weight of 417.48 g/mol. Its IUPAC name is tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate
PubChem CID168954088
Molecular FormulaC18H25F2N3O4S
Molecular Weight417.48 g/mol
Exact Mass417.15
IUPAC Nametert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1
InChIInChI=1S/C18H25F2N3O4S/c1-17(2,3)27-16(24)23-9-6-11(7-10-23)13-12-5-8-18(19,20)14(12)22-15(21-13)28(4,25)26/h11H,5-10H2,1-4H3
InChIKeyHYZMXBDROKEXSN-UHFFFAOYSA-N
XLogP3.03
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.48
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-(2,5-dimethyl-1H-imidazol-4-yl)piperidine-1-carboxylate
CID 89492306
tert-butyl 3-[6-methyl-4-(trifluoromethylsulfonyloxy)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 121271041
tert-butyl 4-[3-amino-6-chloro-5-(trifluoromethyl)-2-pyridinyl]piperidine-1-carboxylate
CID 87246935
6-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]pyridine-3-carboxylic acid
CID 115052964
tert-butyl 4-(3-amino-6-chloro-2-pyridinyl)piperidine-1-carboxylate
CID 170307138
tert-butyl 4-[6-[(4-methylsulfonylbenzoyl)amino]-3-pyridinyl]piperidine-1-carboxylate
CID 67083252
tert-butyl 4,4-difluoro-5-methylideneazepane-1-carboxylate
CID 138039661
tert-butyl 4-(3-amino-6-chloro-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 87246879
tert-butyl 4-(3-methylsulfonylphenyl)piperidine-1-carboxylate
CID 154721638
tert-butyl 4-amino-4-(cyclopropylmethyl)piperidine-1-carboxylate
CID 86276716
tert-butyl 4-(6-fluoro-7-methoxy-1,2-benzoxazol-3-yl)piperidine-1-carboxylate;ethane
CID 142164386
tert-butyl 4-(3-acetyloxy-5-fluoro-2-pyridinyl)piperidine-1-carboxylate
CID 59505097

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate (CID 168954088) is tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2nc(S(C)(=O)=O)nc3c2CCC3(F)F)CC1.
What is the InChIKey of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate?
The InChIKey is HYZMXBDROKEXSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O4S/c1-17(2,3)27-16(24)23-9-6-11(7-10-23)13-12-5-8-18(19,20)14(12)22-15(21-13)28(4,25)26/h11H,5-10H2,1-4H3.
What are the key properties of tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate?
tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate has a molecular weight of 417.48 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7,7-difluoro-2-methylsulfonyl-5,6-dihydrocyclopenta[d]pyrimidin-4-yl)piperidine-1-carboxylate is sourced from PubChem (CID 168954088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).