methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate

C16H22ClFN2O3 — CID 58017381

IUPACmethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C16H22ClFN2O3/c1-22-16(21)20-5-6-23-15(11-3-2-4-19-10-11)12-7-13(17)9-14(18)8-12/h7-9,11,15,19H,2-6,10H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyLHLAWWCLAOCTRU-IAQYHMDHSA-N
MW344.81 g/mol
LogP2.89
Rot. Bonds6

About methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate

methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate (PubChem CID 58017381) has the molecular formula C16H22ClFN2O3 and a molecular weight of 344.81 g/mol. Its IUPAC name is methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate
PubChem CID58017381
Molecular FormulaC16H22ClFN2O3
Molecular Weight344.81 g/mol
Exact Mass344.13
IUPAC Namemethyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate
SMILESCOC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCNC1
InChIInChI=1S/C16H22ClFN2O3/c1-22-16(21)20-5-6-23-15(11-3-2-4-19-10-11)12-7-13(17)9-14(18)8-12/h7-9,11,15,19H,2-6,10H2,1H3,(H,20,21)/t11-,15-/m1/s1
InChIKeyLHLAWWCLAOCTRU-IAQYHMDHSA-N
XLogP2.89
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.81
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Vtp-27999
CID 16126898
Methyl (2-{(R)-(3-Chlorophenyl)[(3r)-1-({(2s)-1-(Methylamino)-3-[(3r)-Tetrahydro-2h-Pyran-3-Yl]propan-2-Yl}carbamoyl)piperidin-3-Yl]methoxy}ethyl)carbamate
CID 53497561
Piperidine-1-carboxamide, 7f
CID 44143379
methyl 2-((R)-((R)-1-((S)-1-amino-3-cyclohexylpropan-2-ylcarbamoyl)piperidin-3-yl)(3-chlorophenyl)methoxy)ethylcarbamate
CID 16717887
methyl 2-((R)-(3-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717938
methyl 2-((R)-(3-chloro-5-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 16717939
methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46191161
methyl 2-((R)-(5-chloro-2-fluorophenyl)((R)-1-((S)-1-cyclohexyl-3-(methylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46224857
methyl 2-((R)-(3-chlorophenyl)((R)-1-((S)-1-cyclohexyl-3-(ethylamino)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 46224925
1-[[(6S,7R)-7-(4-chloro-3-fluorophenyl)-1,4-oxazepan-6-yl]methyl]-1,3-diazinan-2-one;hydrochloride
CID 66976607
methyl N-[2-[(R)-(3-chlorophenyl)-[(3R)-1-[[(2S)-1-(methylamino)-3-(oxan-4-yl)propan-2-yl]carbamoyl]piperidin-3-yl]methoxy]ethyl]carbamate
CID 46861797
Methyl 2-((r)-(3-chlorophenyl)((r)-1-((s)-1-(methylamino)-3-((s)-tetrahydro-2h-pyran-3-yl)propan-2-ylcarbamoyl)piperidin-3-yl)methoxy)ethylcarbamate
CID 58017410

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate?
The IUPAC name of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate (CID 58017381) is methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate.
What is the SMILES notation for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate?
The canonical SMILES for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate is COC(=O)NCCO[C@@H](c1cc(F)cc(Cl)c1)[C@@H]1CCCNC1.
What is the InChIKey of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate?
The InChIKey is LHLAWWCLAOCTRU-IAQYHMDHSA-N. The full InChI is InChI=1S/C16H22ClFN2O3/c1-22-16(21)20-5-6-23-15(11-3-2-4-19-10-11)12-7-13(17)9-14(18)8-12/h7-9,11,15,19H,2-6,10H2,1H3,(H,20,21)/t11-,15-/m1/s1.
What are the key properties of methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate?
methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate has a molecular weight of 344.81 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[2-[(R)-(3-chloro-5-fluorophenyl)-[(3R)-piperidin-3-yl]methoxy]ethyl]carbamate is sourced from PubChem (CID 58017381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).