tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate

C14H23ClN2O3 — CID 170018260

IUPACtert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate
SMILESC=C(CNCl)C(=C)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23ClN2O3/c1-10(8-16-15)11(2)12-9-19-7-6-17(12)13(18)20-14(3,4)5/h12,16H,1-2,6-9H2,3-5H3/t12-/m0/s1
InChIKeyUAZGRBZNCQZAEC-LBPRGKRZSA-N
MW302.80 g/mol
LogP2.48
Rot. Bonds4

About tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate

tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate (PubChem CID 170018260) has the molecular formula C14H23ClN2O3 and a molecular weight of 302.80 g/mol. Its IUPAC name is tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate
PubChem CID170018260
Molecular FormulaC14H23ClN2O3
Molecular Weight302.80 g/mol
Exact Mass302.14
IUPAC Nametert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate
SMILESC=C(CNCl)C(=C)[C@@H]1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C14H23ClN2O3/c1-10(8-16-15)11(2)12-9-19-7-6-17(12)13(18)20-14(3,4)5/h12,16H,1-2,6-9H2,3-5H3/t12-/m0/s1
InChIKeyUAZGRBZNCQZAEC-LBPRGKRZSA-N
XLogP2.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.80
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate (CID 170018260) is tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate is C=C(CNCl)C(=C)[C@@H]1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate?
The InChIKey is UAZGRBZNCQZAEC-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H23ClN2O3/c1-10(8-16-15)11(2)12-9-19-7-6-17(12)13(18)20-14(3,4)5/h12,16H,1-2,6-9H2,3-5H3/t12-/m0/s1.
What are the key properties of tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate?
tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate has a molecular weight of 302.80 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[3-[(chloroamino)methyl]buta-1,3-dien-2-yl]morpholine-4-carboxylate is sourced from PubChem (CID 170018260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).