tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate

C20H25ClN2O4 — CID 155634507

IUPACtert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(NC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4/c1-12(15(24)13-5-7-14(21)8-6-13)22-16(25)19-9-20(10-19,11-19)23-17(26)27-18(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyPMFVBBBABBUIML-UHFFFAOYSA-N
MW392.88 g/mol
LogP3.47
Rot. Bonds5

About tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate

tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate (PubChem CID 155634507) has the molecular formula C20H25ClN2O4 and a molecular weight of 392.88 g/mol. Its IUPAC name is tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate
PubChem CID155634507
Molecular FormulaC20H25ClN2O4
Molecular Weight392.88 g/mol
Exact Mass392.15
IUPAC Nametert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate
SMILESCC(NC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2)C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H25ClN2O4/c1-12(15(24)13-5-7-14(21)8-6-13)22-16(25)19-9-20(10-19,11-19)23-17(26)27-18(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,25)(H,23,26)
InChIKeyPMFVBBBABBUIML-UHFFFAOYSA-N
XLogP3.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.88
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate with MolForge

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Related Compounds

methyl 3-(4-chlorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropanoate
CID 52952228
tert-butyl N-[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl]carbamate
CID 90091062
tert-butyl N-[3-[3-(4-chlorophenyl)-1,2-oxazol-5-yl]-1-bicyclo[1.1.1]pentanyl]carbamate
CID 155634439
tert-butyl N-[1-(4-chlorophenyl)-3-oxobutan-2-yl]carbamate
CID 70105453
tert-butyl N-[(1S)-1-(4-chlorophenyl)ethyl]carbamate
CID 81353770
tert-butyl N-[3-(5-chloro-1,3-dioxoisoindol-2-yl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 154698806
tert-butyl N-[1-[(4-chloroanilino)carbamoyl]cyclopropyl]carbamate
CID 170945244
tert-butyl N-[5-[(2-aminophenyl)carbamoyl]-1-bicyclo[3.1.1]heptanyl]carbamate
CID 68555328
tert-butyl N-[(1R,2S)-1,2-bis(4-chlorophenyl)-2-(methylamino)ethyl]carbamate
CID 139315043
tert-butyl N-[3-(difluoromethyl)-1-bicyclo[1.1.1]pentanyl]carbamate
CID 138106118
tert-butyl (2S)-2-[(4-chlorobenzoyl)amino]-3-methylbutanoate
CID 80703086
tert-butyl N-[(2S,3R)-1-(4-bromophenyl)-3-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamate
CID 139886086

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The IUPAC name of tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate (CID 155634507) is tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The canonical SMILES for tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate is CC(NC(=O)C12CC(NC(=O)OC(C)(C)C)(C1)C2)C(=O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
The InChIKey is PMFVBBBABBUIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25ClN2O4/c1-12(15(24)13-5-7-14(21)8-6-13)22-16(25)19-9-20(10-19,11-19)23-17(26)27-18(2,3)4/h5-8,12H,9-11H2,1-4H3,(H,22,25)(H,23,26).
What are the key properties of tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate?
tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate has a molecular weight of 392.88 g/mol, XLogP of 3.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]carbamoyl]-1-bicyclo[1.1.1]pentanyl]carbamate is sourced from PubChem (CID 155634507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).