tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate

C21H33N3O3 — CID 143885838

IUPACtert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(NCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)N1CCC1(C)C
InChIInChI=1S/C21H33N3O3/c1-15(18(25)24-11-10-21(24,5)6)22-13-16-8-7-9-17(12-16)14-23-19(26)27-20(2,3)4/h7-9,12,15,22H,10-11,13-14H2,1-6H3,(H,23,26)
InChIKeyKYDPUBONDSFMTE-UHFFFAOYSA-N
MW375.51 g/mol
LogP3.20
Rot. Bonds6

About tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate

tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate (PubChem CID 143885838) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate
PubChem CID143885838
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Nametert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate
SMILESCC(NCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)N1CCC1(C)C
InChIInChI=1S/C21H33N3O3/c1-15(18(25)24-11-10-21(24,5)6)22-13-16-8-7-9-17(12-16)14-23-19(26)27-20(2,3)4/h7-9,12,15,22H,10-11,13-14H2,1-6H3,(H,23,26)
InChIKeyKYDPUBONDSFMTE-UHFFFAOYSA-N
XLogP3.20
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate with MolForge

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Related Compounds

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[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl N-methylcarbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate (CID 143885838) is tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate is CC(NCc1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)N1CCC1(C)C.
What is the InChIKey of tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate?
The InChIKey is KYDPUBONDSFMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-15(18(25)24-11-10-21(24,5)6)22-13-16-8-7-9-17(12-16)14-23-19(26)27-20(2,3)4/h7-9,12,15,22H,10-11,13-14H2,1-6H3,(H,23,26).
What are the key properties of tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate?
tert-butyl N-[[3-[[[1-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate has a molecular weight of 375.51 g/mol, XLogP of 3.20, 6 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-(2,2-dimethylazetidin-1-yl)-1-oxopropan-2-yl]amino]methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 143885838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).