ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

C18H26FN3O3 — CID 52505479

IUPACethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN([C@@H](C)C(=O)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C18H26FN3O3/c1-4-25-18(24)21-14-7-9-22(10-8-14)13(3)17(23)20-15-6-5-12(2)16(19)11-15/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyRVJZPMFJBIKLFU-ZDUSSCGKSA-N
MW351.42 g/mol
LogP2.67
Rot. Bonds5

About ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate

ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (PubChem CID 52505479) has the molecular formula C18H26FN3O3 and a molecular weight of 351.42 g/mol. Its IUPAC name is ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
PubChem CID52505479
Molecular FormulaC18H26FN3O3
Molecular Weight351.42 g/mol
Exact Mass351.20
IUPAC Nameethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
SMILESCCOC(=O)NC1CCN([C@@H](C)C(=O)Nc2ccc(C)c(F)c2)CC1
InChIInChI=1S/C18H26FN3O3/c1-4-25-18(24)21-14-7-9-22(10-8-14)13(3)17(23)20-15-6-5-12(2)16(19)11-15/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)/t13-/m0/s1
InChIKeyRVJZPMFJBIKLFU-ZDUSSCGKSA-N
XLogP2.67
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.42
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 9444041
1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 9443641
N-(3-fluoro-4-methylphenyl)-2-[4-(2-methylpropoxy)piperidin-1-yl]propanamide
CID 87022050
(2R)-2-(4-ethylpiperazin-1-yl)-N-(3-fluoro-4-methylphenyl)propanamide
CID 30623055
(2R)-2-[4-[2-(dimethylamino)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 30956481
(2S)-N-(3-fluoro-4-methylphenyl)-2-(4-imidazol-1-ylpiperidin-1-yl)propanamide
CID 95326426
(2R)-2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 9249085
N-(3,4-difluorophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]propanamide
CID 60500653
N-(3,4-dimethylphenyl)-2-[4-(1-hydroxyethyl)piperidin-1-yl]propanamide
CID 111113847
(2R)-N-(3-fluoro-4-methylphenyl)-2-[4-(4-methoxyphenyl)piperazin-1-yl]propanamide
CID 9461953
tert-butyl N-[1-[1-(4-ethoxyanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate
CID 55841773
(2R)-2-[4-[2-(azepan-1-yl)-2-oxoethyl]piperazin-1-yl]-N-(3-fluoro-4-methylphenyl)propanamide
CID 30737865

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The IUPAC name of ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate (CID 52505479) is ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The canonical SMILES for ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is CCOC(=O)NC1CCN([C@@H](C)C(=O)Nc2ccc(C)c(F)c2)CC1.
What is the InChIKey of ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
The InChIKey is RVJZPMFJBIKLFU-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26FN3O3/c1-4-25-18(24)21-14-7-9-22(10-8-14)13(3)17(23)20-15-6-5-12(2)16(19)11-15/h5-6,11,13-14H,4,7-10H2,1-3H3,(H,20,23)(H,21,24)/t13-/m0/s1.
What are the key properties of ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate?
ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate has a molecular weight of 351.42 g/mol, XLogP of 2.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[(2S)-1-(3-fluoro-4-methylanilino)-1-oxopropan-2-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 52505479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).