tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate

C20H31N3O2 — CID 166925973

IUPACtert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate
SMILESCCC(c1ccc(C2(N)CC2)cc1)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O2/c1-5-17(14-6-8-15(9-7-14)20(21)10-11-20)23-12-16(13-23)22-18(24)25-19(2,3)4/h6-9,16-17H,5,10-13,21H2,1-4H3,(H,22,24)
InChIKeyXIEYEPCJOYCNMV-UHFFFAOYSA-N
MW345.49 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate

tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate (PubChem CID 166925973) has the molecular formula C20H31N3O2 and a molecular weight of 345.49 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate
PubChem CID166925973
Molecular FormulaC20H31N3O2
Molecular Weight345.49 g/mol
Exact Mass345.24
IUPAC Nametert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate
SMILESCCC(c1ccc(C2(N)CC2)cc1)N1CC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C20H31N3O2/c1-5-17(14-6-8-15(9-7-14)20(21)10-11-20)23-12-16(13-23)22-18(24)25-19(2,3)4/h6-9,16-17H,5,10-13,21H2,1-4H3,(H,22,24)
InChIKeyXIEYEPCJOYCNMV-UHFFFAOYSA-N
XLogP3.29
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]piperidin-4-yl]carbamate
CID 166926233
tert-butyl N-[1-[2-amino-1-(4-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890974
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate
CID 166925991
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(4-methoxyphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525333
tert-butyl N-(1-benzhydrylazetidin-3-yl)carbamate;hydrochloride
CID 170994169
2-(4-fluorophenyl)-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]azetidin-1-yl]acetic acid
CID 131886638
tert-butyl 4-[1-[4-(1-aminoethyl)phenyl]propyl]piperazine-1-carboxylate
CID 175168311
tert-butyl N-(1-propanoylazetidin-3-yl)carbamate
CID 163264454
ethyl 2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-2-phenylacetate
CID 135312159
tert-butyl N-(1-tert-butylazetidin-3-yl)carbamate
CID 89460397
tert-butyl N-[(3S)-1-[(1S)-2-amino-1-(2-aminophenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 124525327
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate (CID 166925973) is tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate is CCC(c1ccc(C2(N)CC2)cc1)N1CC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate?
The InChIKey is XIEYEPCJOYCNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O2/c1-5-17(14-6-8-15(9-7-14)20(21)10-11-20)23-12-16(13-23)22-18(24)25-19(2,3)4/h6-9,16-17H,5,10-13,21H2,1-4H3,(H,22,24).
What are the key properties of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate?
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate has a molecular weight of 345.49 g/mol, XLogP of 3.29, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]propyl]azetidin-3-yl]carbamate is sourced from PubChem (CID 166925973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).