tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate

C18H25FN4O4S — CID 150044617

IUPACtert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccccc3n2S(C)(=O)=O)CC[C@H]1F
InChIInChI=1S/C18H25FN4O4S/c1-18(2,3)27-17(24)21-14-11-22(10-9-12(14)19)16-20-13-7-5-6-8-15(13)23(16)28(4,25)26/h5-8,12,14H,9-11H2,1-4H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyDJZZGUFXCSPYBL-TZMCWYRMSA-N
MW412.49 g/mol
LogP2.29
Rot. Bonds3

About tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate

tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate (PubChem CID 150044617) has the molecular formula C18H25FN4O4S and a molecular weight of 412.49 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate
PubChem CID150044617
Molecular FormulaC18H25FN4O4S
Molecular Weight412.49 g/mol
Exact Mass412.16
IUPAC Nametert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccccc3n2S(C)(=O)=O)CC[C@H]1F
InChIInChI=1S/C18H25FN4O4S/c1-18(2,3)27-17(24)21-14-11-22(10-9-12(14)19)16-20-13-7-5-6-8-15(13)23(16)28(4,25)26/h5-8,12,14H,9-11H2,1-4H3,(H,21,24)/t12-,14-/m1/s1
InChIKeyDJZZGUFXCSPYBL-TZMCWYRMSA-N
XLogP2.29
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate;(3R,4R)-4-fluoro-1-[1-[(5-methyl-2-pyridinyl)methyl]benzimidazol-2-yl]piperidin-3-amine;methane
CID 160816795
tert-butyl N-[(3S)-1-[1-[(2-fluorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174166
tert-butyl N-[(3R,4R)-1-(3-amino-4-pyridinyl)-4-fluoropiperidin-3-yl]carbamate
CID 58386807
tert-butyl N-[(3S)-1-[1-[(4-chlorophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174156
tert-butyl N-[(3S)-1-[1-[(4-methoxyphenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]carbamate
CID 97168181
tert-butyl N-[(3S)-1-[1-[(4-bromophenyl)methyl]benzimidazol-2-yl]pyrrolidin-3-yl]carbamate
CID 97174152
tert-butyl N-[(3R,4R)-1-(4,6-difluoro-1H-benzimidazol-2-yl)-4-fluoropiperidin-3-yl]carbamate
CID 155154580
tert-butyl N-[(3R)-1-(3-methoxyquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 71648476
tert-butyl N-[1-(1H-benzimidazol-2-yl)pyrrolidin-3-yl]carbamate
CID 71632096
tert-butyl N-[1-(3-methylquinoxalin-2-yl)pyrrolidin-3-yl]carbamate
CID 133293160
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
tert-butyl N-[[(3S)-1-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]piperidin-3-yl]methyl]carbamate
CID 97174413

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate (CID 150044617) is tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CN(c2nc3ccccc3n2S(C)(=O)=O)CC[C@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate?
The InChIKey is DJZZGUFXCSPYBL-TZMCWYRMSA-N. The full InChI is InChI=1S/C18H25FN4O4S/c1-18(2,3)27-17(24)21-14-11-22(10-9-12(14)19)16-20-13-7-5-6-8-15(13)23(16)28(4,25)26/h5-8,12,14H,9-11H2,1-4H3,(H,21,24)/t12-,14-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate has a molecular weight of 412.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-4-fluoro-1-(1-methylsulfonylbenzimidazol-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 150044617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).