benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate

C22H24FNO5 — CID 101251154

IUPACbenzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)OC[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5/c1-27-22(26)29-15-18-13-24(21(25)28-14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(23)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m1/s1
InChIKeyBDHYXASPIMTMOX-UYAOXDASSA-N
MW401.43 g/mol
LogP4.35
Rot. Bonds5

About benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate

benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate (PubChem CID 101251154) has the molecular formula C22H24FNO5 and a molecular weight of 401.43 g/mol. Its IUPAC name is benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
PubChem CID101251154
Molecular FormulaC22H24FNO5
Molecular Weight401.43 g/mol
Exact Mass401.16
IUPAC Namebenzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate
SMILESCOC(=O)OC[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1c1ccc(F)cc1
InChIInChI=1S/C22H24FNO5/c1-27-22(26)29-15-18-13-24(21(25)28-14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(23)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m1/s1
InChIKeyBDHYXASPIMTMOX-UYAOXDASSA-N
XLogP4.35
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3S,4R)-4-(4-fluorophenyl)-3-[(4-methylphenyl)sulfonyloxymethyl]piperidine-1-carboxylate
CID 57030070
benzyl 3-(4-fluorophenyl)pyrrolidine-1-carboxylate
CID 130472055
prop-2-enyl (3R,4S)-3-(benzoyloxymethyl)-4-(4-fluorophenyl)piperidine-1-carboxylate
CID 11729008
3-[[(3S,4R)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-3-oxopropanoic acid
CID 101239584
2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxycarbonyl]benzoic acid
CID 86594072
benzyl 3-amino-4-propan-2-ylpiperidine-1-carboxylate
CID 83855176
2-[2-[[(3R,4S)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10884767
2-[2-[[(3S,4R)-4-(4-fluorophenyl)-1-phenoxycarbonylpiperidin-3-yl]methoxy]-2-oxoethoxy]acetic acid
CID 10928399
benzyl (3S,4R)-4-ethyl-3-methoxypiperidine-1-carboxylate
CID 70943335
4-[[(3R,4S)-1-cyclopentyloxycarbonyl-4-(4-fluorophenyl)piperidin-3-yl]methoxy]-4-oxobutanoic acid
CID 101239578
benzyl 3-methylpyrrolidine-1-carboxylate;ethane
CID 164877739
benzyl 4-amino-3-methoxypiperidine-1-carboxylate
CID 77271966

Frequently Asked Questions

What is the IUPAC name of benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate (CID 101251154) is benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate is COC(=O)OC[C@H]1CN(C(=O)OCc2ccccc2)CC[C@@H]1c1ccc(F)cc1.
What is the InChIKey of benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is BDHYXASPIMTMOX-UYAOXDASSA-N. The full InChI is InChI=1S/C22H24FNO5/c1-27-22(26)29-15-18-13-24(21(25)28-14-16-5-3-2-4-6-16)12-11-20(18)17-7-9-19(23)10-8-17/h2-10,18,20H,11-15H2,1H3/t18-,20-/m1/s1.
What are the key properties of benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate?
benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (3R,4S)-4-(4-fluorophenyl)-3-(methoxycarbonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 101251154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).