methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate

C20H26ClFN2O3 — CID 67797101

IUPACmethyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1[C@@H](CNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1F
InChIInChI=1S/C20H26ClFN2O3/c1-27-19(25)6-4-2-3-5-17-14(7-12-18(17)22)13-23-20(26)24-16-10-8-15(21)9-11-16/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H2,23,24,26)/b3-2-/t14-,17-,18-/m1/s1
InChIKeyKSMMXCKCPNQZOJ-RMAKXMGUSA-N
MW396.89 g/mol
LogP4.73
Rot. Bonds8

About methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate

methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate (PubChem CID 67797101) has the molecular formula C20H26ClFN2O3 and a molecular weight of 396.89 g/mol. Its IUPAC name is methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate.

Molecular Properties

Compound Namemethyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate
PubChem CID67797101
Molecular FormulaC20H26ClFN2O3
Molecular Weight396.89 g/mol
Exact Mass396.16
IUPAC Namemethyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate
SMILESCOC(=O)CC/C=C\C[C@@H]1[C@@H](CNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1F
InChIInChI=1S/C20H26ClFN2O3/c1-27-19(25)6-4-2-3-5-17-14(7-12-18(17)22)13-23-20(26)24-16-10-8-15(21)9-11-16/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H2,23,24,26)/b3-2-/t14-,17-,18-/m1/s1
InChIKeyKSMMXCKCPNQZOJ-RMAKXMGUSA-N
XLogP4.73
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.89
LogP ≤ 54.73
H-Bond Donors ≤ 52
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 methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate?
The IUPAC name of methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate (CID 67797101) is methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate.
What is the SMILES notation for methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate?
The canonical SMILES for methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate is COC(=O)CC/C=C\C[C@@H]1[C@@H](CNC(=O)Nc2ccc(Cl)cc2)CC[C@H]1F.
What is the InChIKey of methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate?
The InChIKey is KSMMXCKCPNQZOJ-RMAKXMGUSA-N. The full InChI is InChI=1S/C20H26ClFN2O3/c1-27-19(25)6-4-2-3-5-17-14(7-12-18(17)22)13-23-20(26)24-16-10-8-15(21)9-11-16/h2-3,8-11,14,17-18H,4-7,12-13H2,1H3,(H2,23,24,26)/b3-2-/t14-,17-,18-/m1/s1.
What are the key properties of methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate?
methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate has a molecular weight of 396.89 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-6-[(1R,2S,5R)-2-[[(4-chlorophenyl)carbamoylamino]methyl]-5-fluorocyclopentyl]hex-4-enoate is sourced from PubChem (CID 67797101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).