ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate

C23H32FN3O3 — CID 155315376

IUPACethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOC[C@@H]1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C23H32FN3O3/c1-3-30-23(28)16-10-11-29-12-17(16)15-8-9-18-21(19(15)24)27-22(26-18)20(25)14-6-4-13(2)5-7-14/h8-9,13-14,16-17,20H,3-7,10-12,25H2,1-2H3,(H,26,27)/t13?,14?,16-,17+,20-/m0/s1
InChIKeyQQJLYPFESJMEKK-CZLOEHKBSA-N
MW417.53 g/mol
LogP4.21
Rot. Bonds5

About ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate

ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate (PubChem CID 155315376) has the molecular formula C23H32FN3O3 and a molecular weight of 417.53 g/mol. Its IUPAC name is ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
PubChem CID155315376
Molecular FormulaC23H32FN3O3
Molecular Weight417.53 g/mol
Exact Mass417.24
IUPAC Nameethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate
SMILESCCOC(=O)[C@H]1CCOC[C@@H]1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F
InChIInChI=1S/C23H32FN3O3/c1-3-30-23(28)16-10-11-29-12-17(16)15-8-9-18-21(19(15)24)27-22(26-18)20(25)14-6-4-13(2)5-7-14/h8-9,13-14,16-17,20H,3-7,10-12,25H2,1-2H3,(H,26,27)/t13?,14?,16-,17+,20-/m0/s1
InChIKeyQQJLYPFESJMEKK-CZLOEHKBSA-N
XLogP4.21
TPSA90.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate?
The IUPAC name of ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate (CID 155315376) is ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate.
What is the SMILES notation for ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate?
The canonical SMILES for ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate is CCOC(=O)[C@H]1CCOC[C@@H]1c1ccc2[nH]c([C@@H](N)C3CCC(C)CC3)nc2c1F.
What is the InChIKey of ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate?
The InChIKey is QQJLYPFESJMEKK-CZLOEHKBSA-N. The full InChI is InChI=1S/C23H32FN3O3/c1-3-30-23(28)16-10-11-29-12-17(16)15-8-9-18-21(19(15)24)27-22(26-18)20(25)14-6-4-13(2)5-7-14/h8-9,13-14,16-17,20H,3-7,10-12,25H2,1-2H3,(H,26,27)/t13?,14?,16-,17+,20-/m0/s1.
What are the key properties of ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate?
ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4S)-3-[2-[(S)-amino-(4-methylcyclohexyl)methyl]-4-fluoro-1H-benzimidazol-5-yl]oxane-4-carboxylate is sourced from PubChem (CID 155315376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).