tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate

C14H24N2O3 — CID 57026000

IUPACtert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate
SMILESC[C@H](NCC(=O)OC(C)(C)C)C(=O)N1CC=CCC1
InChIInChI=1S/C14H24N2O3/c1-11(13(18)16-8-6-5-7-9-16)15-10-12(17)19-14(2,3)4/h5-6,11,15H,7-10H2,1-4H3/t11-/m0/s1
InChIKeyMRQOWTJLWNBPPN-NSHDSACASA-N
MW268.36 g/mol
LogP1.09
Rot. Bonds4

About tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate

tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate (PubChem CID 57026000) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate
PubChem CID57026000
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate
SMILESC[C@H](NCC(=O)OC(C)(C)C)C(=O)N1CC=CCC1
InChIInChI=1S/C14H24N2O3/c1-11(13(18)16-8-6-5-7-9-16)15-10-12(17)19-14(2,3)4/h5-6,11,15H,7-10H2,1-4H3/t11-/m0/s1
InChIKeyMRQOWTJLWNBPPN-NSHDSACASA-N
XLogP1.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate?
The IUPAC name of tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate (CID 57026000) is tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate is C[C@H](NCC(=O)OC(C)(C)C)C(=O)N1CC=CCC1.
What is the InChIKey of tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate?
The InChIKey is MRQOWTJLWNBPPN-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2O3/c1-11(13(18)16-8-6-5-7-9-16)15-10-12(17)19-14(2,3)4/h5-6,11,15H,7-10H2,1-4H3/t11-/m0/s1.
What are the key properties of tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate?
tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate has a molecular weight of 268.36 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[(2S)-1-(3,6-dihydro-2H-pyridin-1-yl)-1-oxopropan-2-yl]amino]acetate is sourced from PubChem (CID 57026000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).