methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate

C14H16ClFN4O2 — CID 140631496

IUPACmethyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1F
InChIInChI=1S/C14H16ClFN4O2/c1-22-14(21)19-11-2-3-20(7-9(11)16)12-5-8(6-17)4-10(18)13(12)15/h4-5,9,11H,2-3,7,18H2,1H3,(H,19,21)/t9-,11+/m1/s1
InChIKeyBRVFPCQYRQRGLS-KOLCDFICSA-N
MW326.76 g/mol
LogP2.07
Rot. Bonds2

About methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate

methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate (PubChem CID 140631496) has the molecular formula C14H16ClFN4O2 and a molecular weight of 326.76 g/mol. Its IUPAC name is methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate
PubChem CID140631496
Molecular FormulaC14H16ClFN4O2
Molecular Weight326.76 g/mol
Exact Mass326.09
IUPAC Namemethyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate
SMILESCOC(=O)N[C@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1F
InChIInChI=1S/C14H16ClFN4O2/c1-22-14(21)19-11-2-3-20(7-9(11)16)12-5-8(6-17)4-10(18)13(12)15/h4-5,9,11H,2-3,7,18H2,1H3,(H,19,21)/t9-,11+/m1/s1
InChIKeyBRVFPCQYRQRGLS-KOLCDFICSA-N
XLogP2.07
TPSA91.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.76
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate?
The IUPAC name of methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate (CID 140631496) is methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate.
What is the SMILES notation for methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate?
The canonical SMILES for methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate is COC(=O)N[C@H]1CCN(c2cc(C#N)cc(N)c2Cl)C[C@H]1F.
What is the InChIKey of methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate?
The InChIKey is BRVFPCQYRQRGLS-KOLCDFICSA-N. The full InChI is InChI=1S/C14H16ClFN4O2/c1-22-14(21)19-11-2-3-20(7-9(11)16)12-5-8(6-17)4-10(18)13(12)15/h4-5,9,11H,2-3,7,18H2,1H3,(H,19,21)/t9-,11+/m1/s1.
What are the key properties of methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate?
methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate has a molecular weight of 326.76 g/mol, XLogP of 2.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(3R,4S)-1-(3-amino-2-chloro-5-cyanophenyl)-3-fluoropiperidin-4-yl]carbamate is sourced from PubChem (CID 140631496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).