tert-butyl 2-isocyanatoheptanoate

C12H21NO3 — CID 72558568

IUPACtert-butyl 2-isocyanatoheptanoate
SMILESCCCCCC(N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-7-8-10(13-9-14)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeyXBDWJJVDZJYDGQ-UHFFFAOYSA-N
MW227.30 g/mol
LogP2.61
Rot. Bonds6

About tert-butyl 2-isocyanatoheptanoate

tert-butyl 2-isocyanatoheptanoate (PubChem CID 72558568) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl 2-isocyanatoheptanoate.

Molecular Properties

Compound Nametert-butyl 2-isocyanatoheptanoate
PubChem CID72558568
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl 2-isocyanatoheptanoate
SMILESCCCCCC(N=C=O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21NO3/c1-5-6-7-8-10(13-9-14)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3
InChIKeyXBDWJJVDZJYDGQ-UHFFFAOYSA-N
XLogP2.61
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S)-2-aminoheptanoate;ditert-butyl (2S)-2-isocyanatopentanedioate
CID 90830767
methyl (2S)-2-isocyanatooctanoate
CID 145435405
methyl 2-isocyanatononanoate
CID 141217801
ethyl 2-isocyanatohexanoate
CID 86762632
tert-butyl (2S)-2-isocyanato-5-oxohexanoate
CID 161090489
methyl 2-isocyanatohexanoate
CID 22163534
1-ethoxy-3-isocyanatooctan-2-one
CID 156517045
ethyl (2S)-2,6-diisocyanatohexanoate
CID 71440643
ethyl 2,6-diisocyanatohexanoate
CID 10013919
tert-butyl 2-butyloctanoate
CID 141041345
tert-butyl (2S)-2-aminoheptanoate
CID 88862421
prop-2-enyl 2-isocyanatohexanoate
CID 22163533

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-isocyanatoheptanoate?
The IUPAC name of tert-butyl 2-isocyanatoheptanoate (CID 72558568) is tert-butyl 2-isocyanatoheptanoate.
What is the SMILES notation for tert-butyl 2-isocyanatoheptanoate?
The canonical SMILES for tert-butyl 2-isocyanatoheptanoate is CCCCCC(N=C=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-isocyanatoheptanoate?
The InChIKey is XBDWJJVDZJYDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3/c1-5-6-7-8-10(13-9-14)11(15)16-12(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 2-isocyanatoheptanoate?
tert-butyl 2-isocyanatoheptanoate has a molecular weight of 227.30 g/mol, XLogP of 2.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-isocyanatoheptanoate is sourced from PubChem (CID 72558568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).