(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

C10H17FN4O2 — CID 121333753

IUPAC(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](F)[C@@H](N=[N+]=[N-])CCN1C(=O)O
InChIInChI=1S/C10H17FN4O2/c1-10(2,3)8-7(11)6(13-14-12)4-5-15(8)9(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)/t6-,7+,8?/m0/s1
InChIKeyNNHWQUCPCGBYPG-KJFJCRTCSA-N
MW244.27 g/mol
LogP2.80
Rot. Bonds1

About (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid

(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (PubChem CID 121333753) has the molecular formula C10H17FN4O2 and a molecular weight of 244.27 g/mol. Its IUPAC name is (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
PubChem CID121333753
Molecular FormulaC10H17FN4O2
Molecular Weight244.27 g/mol
Exact Mass244.13
IUPAC Name(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid
SMILESCC(C)(C)C1[C@H](F)[C@@H](N=[N+]=[N-])CCN1C(=O)O
InChIInChI=1S/C10H17FN4O2/c1-10(2,3)8-7(11)6(13-14-12)4-5-15(8)9(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)/t6-,7+,8?/m0/s1
InChIKeyNNHWQUCPCGBYPG-KJFJCRTCSA-N
XLogP2.80
TPSA89.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 52.80
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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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The IUPAC name of (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid (CID 121333753) is (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The canonical SMILES for (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is CC(C)(C)C1[C@H](F)[C@@H](N=[N+]=[N-])CCN1C(=O)O.
What is the InChIKey of (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
The InChIKey is NNHWQUCPCGBYPG-KJFJCRTCSA-N. The full InChI is InChI=1S/C10H17FN4O2/c1-10(2,3)8-7(11)6(13-14-12)4-5-15(8)9(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)/t6-,7+,8?/m0/s1.
What are the key properties of (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid?
(3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid has a molecular weight of 244.27 g/mol, XLogP of 2.80, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-azido-2-tert-butyl-3-fluoropiperidine-1-carboxylic acid is sourced from PubChem (CID 121333753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).