tert-butyl 3-(adamantane-1-carbonylamino)propanoate

C18H29NO3 — CID 146605544

IUPACtert-butyl 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,4-11H2,1-3H3,(H,19,21)
InChIKeyVEARVFNTHBBKPE-UHFFFAOYSA-N
MW307.43 g/mol
LogP3.05
Rot. Bonds4

About tert-butyl 3-(adamantane-1-carbonylamino)propanoate

tert-butyl 3-(adamantane-1-carbonylamino)propanoate (PubChem CID 146605544) has the molecular formula C18H29NO3 and a molecular weight of 307.43 g/mol. Its IUPAC name is tert-butyl 3-(adamantane-1-carbonylamino)propanoate.

Molecular Properties

Compound Nametert-butyl 3-(adamantane-1-carbonylamino)propanoate
PubChem CID146605544
Molecular FormulaC18H29NO3
Molecular Weight307.43 g/mol
Exact Mass307.21
IUPAC Nametert-butyl 3-(adamantane-1-carbonylamino)propanoate
SMILESCC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H29NO3/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,4-11H2,1-3H3,(H,19,21)
InChIKeyVEARVFNTHBBKPE-UHFFFAOYSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.43
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(adamantane-1-carbonylamino)propanoate?
The IUPAC name of tert-butyl 3-(adamantane-1-carbonylamino)propanoate (CID 146605544) is tert-butyl 3-(adamantane-1-carbonylamino)propanoate.
What is the SMILES notation for tert-butyl 3-(adamantane-1-carbonylamino)propanoate?
The canonical SMILES for tert-butyl 3-(adamantane-1-carbonylamino)propanoate is CC(C)(C)OC(=O)CCNC(=O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of tert-butyl 3-(adamantane-1-carbonylamino)propanoate?
The InChIKey is VEARVFNTHBBKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO3/c1-17(2,3)22-15(20)4-5-19-16(21)18-9-12-6-13(10-18)8-14(7-12)11-18/h12-14H,4-11H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl 3-(adamantane-1-carbonylamino)propanoate?
tert-butyl 3-(adamantane-1-carbonylamino)propanoate has a molecular weight of 307.43 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(adamantane-1-carbonylamino)propanoate is sourced from PubChem (CID 146605544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).