ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate

C17H21FN4O4 — CID 56894443

IUPACethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1CCN(C(=O)c2nc3ccc(F)cc3[nH]2)C[C@H]1O
InChIInChI=1S/C17H21FN4O4/c1-2-26-17(25)19-8-10-5-6-22(9-14(10)23)16(24)15-20-12-4-3-11(18)7-13(12)21-15/h3-4,7,10,14,23H,2,5-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,14+/m0/s1
InChIKeyHZPZQGDPHASXMT-IINYFYTJSA-N
MW364.38 g/mol
LogP1.27
Rot. Bonds4

About ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate

ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate (PubChem CID 56894443) has the molecular formula C17H21FN4O4 and a molecular weight of 364.38 g/mol. Its IUPAC name is ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nameethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate
PubChem CID56894443
Molecular FormulaC17H21FN4O4
Molecular Weight364.38 g/mol
Exact Mass364.15
IUPAC Nameethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate
SMILESCCOC(=O)NC[C@@H]1CCN(C(=O)c2nc3ccc(F)cc3[nH]2)C[C@H]1O
InChIInChI=1S/C17H21FN4O4/c1-2-26-17(25)19-8-10-5-6-22(9-14(10)23)16(24)15-20-12-4-3-11(18)7-13(12)21-15/h3-4,7,10,14,23H,2,5-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,14+/m0/s1
InChIKeyHZPZQGDPHASXMT-IINYFYTJSA-N
XLogP1.27
TPSA107.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate with MolForge

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Related Compounds

(6-fluoro-1H-benzimidazol-2-yl)-[(3S)-3-(5-methyl-1H-1,2,4-triazol-3-yl)piperidin-1-yl]methanone
CID 99932216
[3-[5-[(2-chlorophenoxy)methyl]-1H-pyrazol-3-yl]pyrrolidin-1-yl]-(6-fluoro-1H-benzimidazol-2-yl)methanone
CID 127249514
(6-fluoro-1H-benzimidazol-2-yl)-[3-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 110245120
(6-fluoro-1H-benzimidazol-2-yl)-[4-[2-methyl-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 95801716
2-[(3R,4S)-1-(2-ethylbutanoyl)-3-[(6-fluoro-1H-benzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418079
(6-fluoro-1H-benzimidazol-2-yl)-[4-(1H-indazol-5-yl)piperazin-1-yl]methanone
CID 117073399
ethyl N-[4-[2-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]carbamate
CID 146024739
1-ethyl-3-[[(3S)-1-ethylpyrrolidin-3-yl]methyl]-1-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]urea
CID 126431490
ethyl N-[[(3R)-1-(4-fluorophenyl)-5-oxopyrrolidin-3-yl]methyl]carbamate
CID 40896124
2-(cyclopropylmethylamino)-N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]acetamide;dihydrochloride
CID 119885380
(2-ethyl-4-methyl-1,3-oxazol-5-yl)-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 70737169
(2R)-N-[(3,5-dimethylphenyl)methyl]-2-(6-fluoro-1H-benzimidazol-2-yl)piperidine-1-carboxamide
CID 126441068

Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate?
The IUPAC name of ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate (CID 56894443) is ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate.
What is the SMILES notation for ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate?
The canonical SMILES for ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate is CCOC(=O)NC[C@@H]1CCN(C(=O)c2nc3ccc(F)cc3[nH]2)C[C@H]1O.
What is the InChIKey of ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate?
The InChIKey is HZPZQGDPHASXMT-IINYFYTJSA-N. The full InChI is InChI=1S/C17H21FN4O4/c1-2-26-17(25)19-8-10-5-6-22(9-14(10)23)16(24)15-20-12-4-3-11(18)7-13(12)21-15/h3-4,7,10,14,23H,2,5-6,8-9H2,1H3,(H,19,25)(H,20,21)/t10-,14+/m0/s1.
What are the key properties of ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate?
ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate has a molecular weight of 364.38 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(3S,4S)-1-(6-fluoro-1H-benzimidazole-2-carbonyl)-3-hydroxypiperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 56894443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).