ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

C22H30FNO3 — CID 38029828

IUPACethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(F)cc2)C=C1C
InChIInChI=1S/C22H30FNO3/c1-5-27-21(25)12-17-11-20(14(2)3)18(10-15(17)4)13-24-22(26)16-6-8-19(23)9-7-16/h6-10,14,17-18,20H,5,11-13H2,1-4H3,(H,24,26)/t17-,18-,20-/m0/s1
InChIKeyMUBGTXXKFWIAQS-BJLQDIEVSA-N
MW375.48 g/mol
LogP4.36
Rot. Bonds7

About ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate

ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (PubChem CID 38029828) has the molecular formula C22H30FNO3 and a molecular weight of 375.48 g/mol. Its IUPAC name is ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
PubChem CID38029828
Molecular FormulaC22H30FNO3
Molecular Weight375.48 g/mol
Exact Mass375.22
IUPAC Nameethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate
SMILESCCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(F)cc2)C=C1C
InChIInChI=1S/C22H30FNO3/c1-5-27-21(25)12-17-11-20(14(2)3)18(10-15(17)4)13-24-22(26)16-6-8-19(23)9-7-16/h6-10,14,17-18,20H,5,11-13H2,1-4H3,(H,24,26)/t17-,18-,20-/m0/s1
InChIKeyMUBGTXXKFWIAQS-BJLQDIEVSA-N
XLogP4.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.48
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate (CID 38029828) is ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is CCOC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CNC(=O)c2ccc(F)cc2)C=C1C.
What is the InChIKey of ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
The InChIKey is MUBGTXXKFWIAQS-BJLQDIEVSA-N. The full InChI is InChI=1S/C22H30FNO3/c1-5-27-21(25)12-17-11-20(14(2)3)18(10-15(17)4)13-24-22(26)16-6-8-19(23)9-7-16/h6-10,14,17-18,20H,5,11-13H2,1-4H3,(H,24,26)/t17-,18-,20-/m0/s1.
What are the key properties of ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate?
ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate has a molecular weight of 375.48 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S,4S,5S)-4-[[(4-fluorobenzoyl)amino]methyl]-2-methyl-5-propan-2-ylcyclohex-2-en-1-yl]acetate is sourced from PubChem (CID 38029828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).