tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate

C16H31NO4 — CID 103554147

IUPACtert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate
SMILESCCCCCCC(O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-7-8-9-14(18)13-12-20-11-10-17(13)15(19)21-16(2,3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyJCFZFBKVSXIPLC-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.95
Rot. Bonds6

About tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate

tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate (PubChem CID 103554147) has the molecular formula C16H31NO4 and a molecular weight of 301.43 g/mol. Its IUPAC name is tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate
PubChem CID103554147
Molecular FormulaC16H31NO4
Molecular Weight301.43 g/mol
Exact Mass301.23
IUPAC Nametert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate
SMILESCCCCCCC(O)C1COCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H31NO4/c1-5-6-7-8-9-14(18)13-12-20-11-10-17(13)15(19)21-16(2,3)4/h13-14,18H,5-12H2,1-4H3
InChIKeyJCFZFBKVSXIPLC-UHFFFAOYSA-N
XLogP2.95
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate?
The IUPAC name of tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate (CID 103554147) is tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate is CCCCCCC(O)C1COCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate?
The InChIKey is JCFZFBKVSXIPLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO4/c1-5-6-7-8-9-14(18)13-12-20-11-10-17(13)15(19)21-16(2,3)4/h13-14,18H,5-12H2,1-4H3.
What are the key properties of tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate?
tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.95, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1-hydroxyheptyl)morpholine-4-carboxylate is sourced from PubChem (CID 103554147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).