tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate

C23H37N3O2 — CID 166925991

IUPACtert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate
SMILESCC(C)CC(c1ccc(C2(N)CC2)cc1)N1CC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37N3O2/c1-16(2)13-20(17-7-9-18(10-8-17)23(24)11-12-23)26-14-19(15-26)25(6)21(27)28-22(3,4)5/h7-10,16,19-20H,11-15,24H2,1-6H3
InChIKeyHDVOUQIZJIDNDY-UHFFFAOYSA-N
MW387.57 g/mol
LogP4.27
Rot. Bonds6

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

tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate (PubChem CID 166925991) has the molecular formula C23H37N3O2 and a molecular weight of 387.57 g/mol. Its IUPAC name is tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate
PubChem CID166925991
Molecular FormulaC23H37N3O2
Molecular Weight387.57 g/mol
Exact Mass387.29
IUPAC Nametert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate
SMILESCC(C)CC(c1ccc(C2(N)CC2)cc1)N1CC(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C23H37N3O2/c1-16(2)13-20(17-7-9-18(10-8-17)23(24)11-12-23)26-14-19(15-26)25(6)21(27)28-22(3,4)5/h7-10,16,19-20H,11-15,24H2,1-6H3
InChIKeyHDVOUQIZJIDNDY-UHFFFAOYSA-N
XLogP4.27
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate (CID 166925991) is tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate is CC(C)CC(c1ccc(C2(N)CC2)cc1)N1CC(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate?
The InChIKey is HDVOUQIZJIDNDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O2/c1-16(2)13-20(17-7-9-18(10-8-17)23(24)11-12-23)26-14-19(15-26)25(6)21(27)28-22(3,4)5/h7-10,16,19-20H,11-15,24H2,1-6H3.
What are the key properties of tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate?
tert-butyl N-[1-[1-[4-(1-aminocyclopropyl)phenyl]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate has a molecular weight of 387.57 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 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]-3-methylbutyl]azetidin-3-yl]-N-methylcarbamate is sourced from PubChem (CID 166925991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).