benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride

C14H20ClFN2O2 — CID 168885230

IUPACbenzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
SMILESCl.O=C(NC[C@H]1CCNC[C@H]1F)OCc1ccccc1
InChIInChI=1S/C14H19FN2O2.ClH/c15-13-9-16-7-6-12(13)8-17-14(18)19-10-11-4-2-1-3-5-11;/h1-5,12-13,16H,6-10H2,(H,17,18);1H/t12-,13-;/m1./s1
InChIKeyDKQVBEGJZFMILT-OJERSXHUSA-N
MW302.78 g/mol
LogP2.28
Rot. Bonds4

About benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride

benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride (PubChem CID 168885230) has the molecular formula C14H20ClFN2O2 and a molecular weight of 302.78 g/mol. Its IUPAC name is benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
PubChem CID168885230
Molecular FormulaC14H20ClFN2O2
Molecular Weight302.78 g/mol
Exact Mass302.12
IUPAC Namebenzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride
SMILESCl.O=C(NC[C@H]1CCNC[C@H]1F)OCc1ccccc1
InChIInChI=1S/C14H19FN2O2.ClH/c15-13-9-16-7-6-12(13)8-17-14(18)19-10-11-4-2-1-3-5-11;/h1-5,12-13,16H,6-10H2,(H,17,18);1H/t12-,13-;/m1./s1
InChIKeyDKQVBEGJZFMILT-OJERSXHUSA-N
XLogP2.28
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[(3S,4S)-4-fluoropyrrolidin-3-yl]methyl]carbamate
CID 131116805
benzyl N-[[(3S,4S)-3-(trifluoromethyl)piperidin-4-yl]methyl]carbamate
CID 124634254
benzyl N-[[(3R)-4,4-difluoropiperidin-3-yl]methyl]carbamate
CID 124671693
benzyl N-(azepan-4-ylmethyl)carbamate;hydrochloride
CID 118798557
benzyl N-[(3S,4R)-3-aminopiperidin-4-yl]carbamate
CID 118048951
benzyl N-[(3S,4S)-4-fluoropyrrolidin-3-yl]carbamate
CID 91757646
benzyl N-(cyclopropylmethyl)carbamate
CID 53419264
benzyl N-[[(3R)-4-nitrosopyrrolidin-3-yl]methyl]carbamate
CID 91332106
benzyl N-[2-[(3S)-pyrrolidin-3-yl]ethyl]carbamate
CID 97170433
benzyl N-[[(2R)-morpholin-2-yl]methyl]carbamate
CID 53338708
benzyl N-[[(2S,4S)-4-fluoropyrrolidin-2-yl]methyl]carbamate
CID 70733572
benzyl N-(1,4-oxazepan-6-ylmethyl)carbamate
CID 130114802

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride?
The IUPAC name of benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride (CID 168885230) is benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride.
What is the SMILES notation for benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride?
The canonical SMILES for benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride is Cl.O=C(NC[C@H]1CCNC[C@H]1F)OCc1ccccc1.
What is the InChIKey of benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride?
The InChIKey is DKQVBEGJZFMILT-OJERSXHUSA-N. The full InChI is InChI=1S/C14H19FN2O2.ClH/c15-13-9-16-7-6-12(13)8-17-14(18)19-10-11-4-2-1-3-5-11;/h1-5,12-13,16H,6-10H2,(H,17,18);1H/t12-,13-;/m1./s1.
What are the key properties of benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride?
benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride has a molecular weight of 302.78 g/mol, XLogP of 2.28, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[(3S,4R)-3-fluoropiperidin-4-yl]methyl]carbamate;hydrochloride is sourced from PubChem (CID 168885230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).