methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride

C20H26ClN3O4 — CID 118088806

IUPACmethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2o1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-20(25)19-23-15-8-7-13(11-16(15)27-19)22-18(24)17-14(9-10-21-17)12-5-3-2-4-6-12;/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,24);1H/t14-,17-;/m0./s1
InChIKeySJFPEGUHKQNWNO-RVXRQPKJSA-N
MW407.90 g/mol
LogP3.53
Rot. Bonds4

About methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride

methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride (PubChem CID 118088806) has the molecular formula C20H26ClN3O4 and a molecular weight of 407.90 g/mol. Its IUPAC name is methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
PubChem CID118088806
Molecular FormulaC20H26ClN3O4
Molecular Weight407.90 g/mol
Exact Mass407.16
IUPAC Namemethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride
SMILESCOC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2o1.Cl
InChIInChI=1S/C20H25N3O4.ClH/c1-26-20(25)19-23-15-8-7-13(11-16(15)27-19)22-18(24)17-14(9-10-21-17)12-5-3-2-4-6-12;/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,24);1H/t14-,17-;/m0./s1
InChIKeySJFPEGUHKQNWNO-RVXRQPKJSA-N
XLogP3.53
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.90
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride with MolForge

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Related Compounds

ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 130409953
ethyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-benzimidazole-2-carboxylate
CID 118247308
3-(2-methoxyethoxy)propyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118089212
methyl 6-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate
CID 118101058
1,3-diethoxypropan-2-yl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate;hydrochloride
CID 118088905
ethyl 5-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1H-indole-2-carboxylate
CID 126493458
[(2S)-oxolan-2-yl]methyl 5-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1-benzofuran-2-carboxylate
CID 118090036
4-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-2-fluorobenzoic acid
CID 118101089
methyl 4-[[(2S,3R)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-3-fluorobenzoate
CID 118100849
ethyl 3-chloro-6-[[(2S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]imidazo[1,2-a]pyridine-2-carboxylate
CID 130409744
(2S,3S)-3-cyclohexyl-N-[4-[(4,5-dimethyl-1,3-oxazol-2-yl)sulfamoyl]phenyl]pyrrolidine-2-carboxamide
CID 118088824
(2S)-3-cyclohexyl-N-(1,1-dimethyl-3-oxo-[1,3]oxazolo[3,4-a]indol-6-yl)pyrrolidine-2-carboxamide
CID 126493482

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride?
The IUPAC name of methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride (CID 118088806) is methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride.
What is the SMILES notation for methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride?
The canonical SMILES for methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride is COC(=O)c1nc2ccc(NC(=O)[C@H]3NCC[C@H]3C3CCCCC3)cc2o1.Cl.
What is the InChIKey of methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride?
The InChIKey is SJFPEGUHKQNWNO-RVXRQPKJSA-N. The full InChI is InChI=1S/C20H25N3O4.ClH/c1-26-20(25)19-23-15-8-7-13(11-16(15)27-19)22-18(24)17-14(9-10-21-17)12-5-3-2-4-6-12;/h7-8,11-12,14,17,21H,2-6,9-10H2,1H3,(H,22,24);1H/t14-,17-;/m0./s1.
What are the key properties of methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride?
methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride has a molecular weight of 407.90 g/mol, XLogP of 3.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2S,3S)-3-cyclohexylpyrrolidine-2-carbonyl]amino]-1,3-benzoxazole-2-carboxylate;hydrochloride is sourced from PubChem (CID 118088806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).