tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

C20H29FN2O3 — CID 78902805

IUPACtert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O3/c1-13(2)16(23-18(25)26-19(3,4)5)17(24)22-12-20(10-11-20)14-6-8-15(21)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyPHURYDWXOXMWBP-UHFFFAOYSA-N
MW364.46 g/mol
LogP3.52
Rot. Bonds6

About tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 78902805) has the molecular formula C20H29FN2O3 and a molecular weight of 364.46 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID78902805
Molecular FormulaC20H29FN2O3
Molecular Weight364.46 g/mol
Exact Mass364.22
IUPAC Nametert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1(c2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O3/c1-13(2)16(23-18(25)26-19(3,4)5)17(24)22-12-20(10-11-20)14-6-8-15(21)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,22,24)(H,23,25)
InChIKeyPHURYDWXOXMWBP-UHFFFAOYSA-N
XLogP3.52
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl N-[(2R)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 54757476
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-methylpropanamide
CID 42266064
(2R)-2-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 119293598
N-[1-[[1-(4-fluorophenyl)cyclobutyl]methylamino]-3-methyl-1-oxobutan-2-yl]-3,5-dimethoxybenzamide
CID 60615466
tert-butyl N-[1-[(2-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 110409696
1-butan-2-yl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]urea
CID 113214285
tert-butyl N-[(2S)-1-anilino-3-methyl-1-oxobutan-2-yl]carbamate
CID 14440793
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[[2-(4-fluorophenyl)azetidin-2-yl]methyl]carbamate
CID 115059191
tert-butyl N-[(2R)-3-methyl-1-oxo-1-[[2-(trifluoromethoxy)phenyl]methylamino]butan-2-yl]carbamate
CID 54757703
3-amino-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]butanamide
CID 119731231
tert-butyl N-[(2S)-3-methyl-1-oxo-1-(pyridin-4-ylmethylamino)butan-2-yl]carbamate
CID 14774475

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 78902805) is tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OC(C)(C)C)C(=O)NCC1(c2ccc(F)cc2)CC1.
What is the InChIKey of tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is PHURYDWXOXMWBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O3/c1-13(2)16(23-18(25)26-19(3,4)5)17(24)22-12-20(10-11-20)14-6-8-15(21)9-7-14/h6-9,13,16H,10-12H2,1-5H3,(H,22,24)(H,23,25).
What are the key properties of tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate?
tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 364.46 g/mol, XLogP of 3.52, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[1-(4-fluorophenyl)cyclopropyl]methylamino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78902805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).