ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride

C40H53ClN2O6 — CID 158882423

IUPACethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
SMILESC.CCOC(=O)[C@@H]1CCCCC1N[C@H](C)c1ccccc1.Cl.O=C(N[C@@H]1CCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO4.C17H25NO2.CH4.ClH/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19;1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;;/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25);4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;1H4;1H/t18-,20-;13-,15-,16?;;/m11../s1
InChIKeyCOUPZLYTESCWFV-JRCNYYGXSA-N
MW693.33 g/mol
LogP8.69
Rot. Bonds9

About ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride

ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride (PubChem CID 158882423) has the molecular formula C40H53ClN2O6 and a molecular weight of 693.33 g/mol. Its IUPAC name is ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride.

Molecular Properties

Compound Nameethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
PubChem CID158882423
Molecular FormulaC40H53ClN2O6
Molecular Weight693.33 g/mol
Exact Mass692.36
IUPAC Nameethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride
SMILESC.CCOC(=O)[C@@H]1CCCCC1N[C@H](C)c1ccccc1.Cl.O=C(N[C@@H]1CCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C22H23NO4.C17H25NO2.CH4.ClH/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19;1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;;/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25);4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;1H4;1H/t18-,20-;13-,15-,16?;;/m11../s1
InChIKeyCOUPZLYTESCWFV-JRCNYYGXSA-N
XLogP8.69
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.33
LogP ≤ 58.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride with MolForge

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Related Compounds

cis-(1R,2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid;cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 127239806
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cycloheptane-1-carboxylic acid
CID 91758019
2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclopentane-1-carboxylic acid
CID 4712584
cis-(1R,2S)-2-[[(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)butanoyl]amino]cycloheptane-1-carboxylic acid
CID 178199377
cis-(1R,2S)-2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoylamino]cyclopentane-1-carboxylic acid
CID 178196245
cis-(1R,2S)-2-[[3-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylpropanoyl]amino]cyclohexane-1-carboxylic acid
CID 178191918
trans-(1R,2R)-2-[[(1R)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 10933381
trans-(1S,2S)-2-[[(1S)-1-phenylethyl]amino]cyclopentane-1-carboxylic acid
CID 11020794
cis-(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylate
CID 86295180
9H-fluoren-9-ylmethyl N-(2-methylcyclohexyl)carbamate
CID 70659072
(2S)-2-[[(1S,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 178190822
cis-(1R,2S)-2-[[2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-methylbutanoyl]amino]cyclohexane-1-carboxylic acid
CID 178198609

Frequently Asked Questions

What is the IUPAC name of ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The IUPAC name of ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride (CID 158882423) is ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride.
What is the SMILES notation for ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The canonical SMILES for ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride is C.CCOC(=O)[C@@H]1CCCCC1N[C@H](C)c1ccccc1.Cl.O=C(N[C@@H]1CCCC[C@H]1C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride?
The InChIKey is COUPZLYTESCWFV-JRCNYYGXSA-N. The full InChI is InChI=1S/C22H23NO4.C17H25NO2.CH4.ClH/c24-21(25)18-11-5-6-12-20(18)23-22(26)27-13-19-16-9-3-1-7-14(16)15-8-2-4-10-17(15)19;1-3-20-17(19)15-11-7-8-12-16(15)18-13(2)14-9-5-4-6-10-14;;/h1-4,7-10,18-20H,5-6,11-13H2,(H,23,26)(H,24,25);4-6,9-10,13,15-16,18H,3,7-8,11-12H2,1-2H3;1H4;1H/t18-,20-;13-,15-,16?;;/m11../s1.
What are the key properties of ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride?
ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride has a molecular weight of 693.33 g/mol, XLogP of 8.69, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R)-2-[[(1R)-1-phenylethyl]amino]cyclohexane-1-carboxylate;methane;trans-(1R,2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)cyclohexane-1-carboxylic acid;hydrochloride is sourced from PubChem (CID 158882423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).