benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate

C20H23F2NO5 — CID 134441578

IUPACbenzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCC1CC(=O)OC1C(=O)NC1C(F)C(C(=O)OCc2ccccc2)CC[C@@H]1F
InChIInChI=1S/C20H23F2NO5/c1-11-9-15(24)28-18(11)19(25)23-17-14(21)8-7-13(16(17)22)20(26)27-10-12-5-3-2-4-6-12/h2-6,11,13-14,16-18H,7-10H2,1H3,(H,23,25)/t11?,13?,14-,16?,17?,18?/m0/s1
InChIKeyRZCPCYMZZQUJRL-CFQIYRGOSA-N
MW395.40 g/mol
LogP2.25
Rot. Bonds5

About benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate

benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate (PubChem CID 134441578) has the molecular formula C20H23F2NO5 and a molecular weight of 395.40 g/mol. Its IUPAC name is benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate
PubChem CID134441578
Molecular FormulaC20H23F2NO5
Molecular Weight395.40 g/mol
Exact Mass395.15
IUPAC Namebenzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate
SMILESCC1CC(=O)OC1C(=O)NC1C(F)C(C(=O)OCc2ccccc2)CC[C@@H]1F
InChIInChI=1S/C20H23F2NO5/c1-11-9-15(24)28-18(11)19(25)23-17-14(21)8-7-13(16(17)22)20(26)27-10-12-5-3-2-4-6-12/h2-6,11,13-14,16-18H,7-10H2,1H3,(H,23,25)/t11?,13?,14-,16?,17?,18?/m0/s1
InChIKeyRZCPCYMZZQUJRL-CFQIYRGOSA-N
XLogP2.25
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.40
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate?
The IUPAC name of benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate (CID 134441578) is benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate.
What is the SMILES notation for benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate?
The canonical SMILES for benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate is CC1CC(=O)OC1C(=O)NC1C(F)C(C(=O)OCc2ccccc2)CC[C@@H]1F.
What is the InChIKey of benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate?
The InChIKey is RZCPCYMZZQUJRL-CFQIYRGOSA-N. The full InChI is InChI=1S/C20H23F2NO5/c1-11-9-15(24)28-18(11)19(25)23-17-14(21)8-7-13(16(17)22)20(26)27-10-12-5-3-2-4-6-12/h2-6,11,13-14,16-18H,7-10H2,1H3,(H,23,25)/t11?,13?,14-,16?,17?,18?/m0/s1.
What are the key properties of benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate?
benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate has a molecular weight of 395.40 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4S)-2,4-difluoro-3-[(3-methyl-5-oxooxolane-2-carbonyl)amino]cyclohexane-1-carboxylate is sourced from PubChem (CID 134441578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).