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

C7H13FN2O2 — CID 131732391

IUPACmethyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCNC[C@H]1F
InChIInChI=1S/C7H13FN2O2/c1-12-7(11)10-6-2-3-9-4-5(6)8/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyMXMIVQNUROQHFI-RITPCOANSA-N
MW176.19 g/mol
LogP0.04
Rot. Bonds1

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

methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate (PubChem CID 131732391) has the molecular formula C7H13FN2O2 and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
PubChem CID131732391
Molecular FormulaC7H13FN2O2
Molecular Weight176.19 g/mol
Exact Mass176.10
IUPAC Namemethyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCNC[C@H]1F
InChIInChI=1S/C7H13FN2O2/c1-12-7(11)10-6-2-3-9-4-5(6)8/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1
InChIKeyMXMIVQNUROQHFI-RITPCOANSA-N
XLogP0.04
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate (CID 131732391) is methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate is COC(=O)N[C@H]1CCNC[C@H]1F.
What is the InChIKey of methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is MXMIVQNUROQHFI-RITPCOANSA-N. The full InChI is InChI=1S/C7H13FN2O2/c1-12-7(11)10-6-2-3-9-4-5(6)8/h5-6,9H,2-4H2,1H3,(H,10,11)/t5-,6+/m1/s1.
What are the key properties of methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate?
methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 176.19 g/mol, XLogP of 0.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S)-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 131732391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).