(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid

C14H21N3O2 — CID 102455819

IUPAC(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid
SMILESC[C@H](N=[N+]=[N-])[C@@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N3O2/c1-8(16-17-15)12(13(18)19)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-12H,2-7H2,1H3,(H,18,19)/t8-,9?,10?,11?,12-,14?/m0/s1
InChIKeyANHOEWKQMRFZED-NODDNWOSSA-N
MW263.34 g/mol
LogP3.60
Rot. Bonds4

About (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid

(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid (PubChem CID 102455819) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid
PubChem CID102455819
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid
SMILESC[C@H](N=[N+]=[N-])[C@@H](C(=O)O)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C14H21N3O2/c1-8(16-17-15)12(13(18)19)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-12H,2-7H2,1H3,(H,18,19)/t8-,9?,10?,11?,12-,14?/m0/s1
InChIKeyANHOEWKQMRFZED-NODDNWOSSA-N
XLogP3.60
TPSA86.06 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-(1-adamantyl)-3-aminobutanedioic acid
CID 20976630
(2S)-2-amino-3-azidobutanoic acid
CID 140958168
2-(1-adamantyl)propanedioic acid;methane
CID 158035094
2-[3-(1-carboxyethyl)-1-adamantyl]propanoic acid
CID 170199454
3-azido-2-ethylbutanoic acid
CID 151456809
2-[1-(1-adamantyl)ethylamino]propanoic acid
CID 54959577
2-azidopropanoic acid
CID 14720889
2-(1-adamantyl)-2-bromoacetic acid
CID 2769715
2-(1-adamantyl)-2-(methylamino)acetic acid
CID 11229817
2-[1-(1-adamantyl)ethylcarbamoylamino]propanoic acid
CID 61182192
2-(1-adamantyl)-2-aminoacetic acid;hydrochloride
CID 75301043
2-(1-adamantyl)-2-aminoacetic acid;dihydrochloride
CID 131675912

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid?
The IUPAC name of (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid (CID 102455819) is (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid.
What is the SMILES notation for (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid?
The canonical SMILES for (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid is C[C@H](N=[N+]=[N-])[C@@H](C(=O)O)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid?
The InChIKey is ANHOEWKQMRFZED-NODDNWOSSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-8(16-17-15)12(13(18)19)14-5-9-2-10(6-14)4-11(3-9)7-14/h8-12H,2-7H2,1H3,(H,18,19)/t8-,9?,10?,11?,12-,14?/m0/s1.
What are the key properties of (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid?
(2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid has a molecular weight of 263.34 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-(1-adamantyl)-3-azidobutanoic acid is sourced from PubChem (CID 102455819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).