tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate

C17H24N2O3 — CID 96548816

IUPACtert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N1CCC1)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-12-14(13-8-5-4-6-9-13)15(20)19-10-7-11-19/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyYNGYGSWHQASLAR-CQSZACIVSA-N
MW304.39 g/mol
LogP2.53
Rot. Bonds4

About tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate

tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate (PubChem CID 96548816) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate
PubChem CID96548816
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Nametert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate
SMILESCC(C)(C)OC(=O)NC[C@@H](C(=O)N1CCC1)c1ccccc1
InChIInChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-12-14(13-8-5-4-6-9-13)15(20)19-10-7-11-19/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)/t14-/m1/s1
InChIKeyYNGYGSWHQASLAR-CQSZACIVSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate (CID 96548816) is tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate is CC(C)(C)OC(=O)NC[C@@H](C(=O)N1CCC1)c1ccccc1.
What is the InChIKey of tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate?
The InChIKey is YNGYGSWHQASLAR-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-17(2,3)22-16(21)18-12-14(13-8-5-4-6-9-13)15(20)19-10-7-11-19/h4-6,8-9,14H,7,10-12H2,1-3H3,(H,18,21)/t14-/m1/s1.
What are the key properties of tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate?
tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate has a molecular weight of 304.39 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-3-(azetidin-1-yl)-3-oxo-2-phenylpropyl]carbamate is sourced from PubChem (CID 96548816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).