tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate

C16H22F2N2O3 — CID 9225218

IUPACtert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O3/c1-10(12-6-5-11(17)9-13(12)18)20-14(21)7-8-19-15(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyPVFOQWZCLILTQW-SNVBAGLBSA-N
MW328.36 g/mol
LogP3.06
Rot. Bonds5

About tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate

tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate (PubChem CID 9225218) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
PubChem CID9225218
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nametert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate
SMILESC[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O3/c1-10(12-6-5-11(17)9-13(12)18)20-14(21)7-8-19-15(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)(H,20,21)/t10-/m1/s1
InChIKeyPVFOQWZCLILTQW-SNVBAGLBSA-N
XLogP3.06
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-tert-butyl-N-[3-[1-(2,4-difluorophenyl)ethylamino]-3-oxopropyl]benzamide
CID 84958314
2-(tert-butylamino)-N-[(1R)-1-(2,4-difluorophenyl)ethyl]acetamide
CID 31311994
N-[3-[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]-2-methylbenzamide
CID 41037701
N-[1-(2,4-difluorophenyl)ethyl]-4-(methylamino)butanamide;hydrochloride
CID 119686258
tert-butyl N-[2-amino-2-(2,4-difluorophenyl)ethyl]carbamate;hydrochloride
CID 76853764
6-[1-(2,4-difluorophenyl)ethylamino]-6-oxohexanoic acid
CID 60941112
tert-butyl N-[1-(2,5-difluorophenyl)ethyl]carbamate
CID 63787990
tert-butyl N-[4-[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]-4-oxobutyl]carbamate
CID 9187263
(3R)-3-(2,4-difluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 7015494
N-[1-(2,4-difluorophenyl)ethyl]-3-(4-hydroxyphenyl)propanamide
CID 177351939
3-(4-chlorophenyl)-N-[1-(2,4-difluorophenyl)ethyl]propanamide
CID 43035582
ethyl N-[1-(2,4-difluorophenyl)ethyl]carbamate
CID 60638339

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate (CID 9225218) is tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate is C[C@@H](NC(=O)CCNC(=O)OC(C)(C)C)c1ccc(F)cc1F.
What is the InChIKey of tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
The InChIKey is PVFOQWZCLILTQW-SNVBAGLBSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-10(12-6-5-11(17)9-13(12)18)20-14(21)7-8-19-15(22)23-16(2,3)4/h5-6,9-10H,7-8H2,1-4H3,(H,19,22)(H,20,21)/t10-/m1/s1.
What are the key properties of tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate?
tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate has a molecular weight of 328.36 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]-3-oxopropyl]carbamate is sourced from PubChem (CID 9225218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).