methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate

C21H31NO3 — CID 164537973

IUPACmethyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-19(18)20(23)22-11-10-16-6-5-7-17(13-16)21(24)25-4/h5-7,13-15,18-19H,8-12H2,1-4H3,(H,22,23)/t15-,18+,19-/m1/s1
InChIKeyGAEPSCXRUKQUBQ-AYOQOUSVSA-N
MW345.48 g/mol
LogP3.84
Rot. Bonds6

About methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate

methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate (PubChem CID 164537973) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
PubChem CID164537973
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Namemethyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
SMILESCOC(=O)c1cccc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1
InChIInChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-19(18)20(23)22-11-10-16-6-5-7-17(13-16)21(24)25-4/h5-7,13-15,18-19H,8-12H2,1-4H3,(H,22,23)/t15-,18+,19-/m1/s1
InChIKeyGAEPSCXRUKQUBQ-AYOQOUSVSA-N
XLogP3.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate with MolForge

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Related Compounds

(1R,2S,5R)-N-[2-(3-hydroxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992196
5-methyl-N-(2-phenylethyl)-2-propan-2-ylcyclohexane-1-carboxamide
CID 68625601
(1R,2S,5R)-N-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 59992202
methyl 2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate
CID 167121819
N-benzyl-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide;ethane
CID 91604695
trans-(1R,5R)-N-[2-(2-chlorophenyl)ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 67477186
methyl 2-amino-3-[2-[2-[[(1R,2S)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]phenyl]propanoate
CID 167121766
5-methyl-N-phenacyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 66831556
(1R,2S,5R)-N-[2-[2-(3-hydroxypropoxy)phenyl]ethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 167121814
N-[(2S)-2-hydroxy-2-phenylethyl]-5-methyl-2-propan-2-ylcyclohexane-1-carboxamide
CID 169225329
methyl 3-[2-(3-aminobutanoylamino)ethyl]benzoate;hydrochloride
CID 120873897
methyl 2-[(5-methyl-2-propan-2-ylcyclohexanecarbonyl)amino]benzoate
CID 69229253

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate?
The IUPAC name of methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate (CID 164537973) is methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate.
What is the SMILES notation for methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate?
The canonical SMILES for methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate is COC(=O)c1cccc(CCNC(=O)[C@@H]2C[C@H](C)CC[C@H]2C(C)C)c1.
What is the InChIKey of methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate?
The InChIKey is GAEPSCXRUKQUBQ-AYOQOUSVSA-N. The full InChI is InChI=1S/C21H31NO3/c1-14(2)18-9-8-15(3)12-19(18)20(23)22-11-10-16-6-5-7-17(13-16)21(24)25-4/h5-7,13-15,18-19H,8-12H2,1-4H3,(H,22,23)/t15-,18+,19-/m1/s1.
What are the key properties of methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate?
methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate has a molecular weight of 345.48 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[2-[[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexanecarbonyl]amino]ethyl]benzoate is sourced from PubChem (CID 164537973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).