butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate

C16H29FN2O3 — CID 175892711

IUPACbutyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate
SMILESCCCCOC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCNCC1
InChIInChI=1S/C16H29FN2O3/c1-5-6-11-22-14(20)13(12(2)3)19(4)15(21)16(17)7-9-18-10-8-16/h12-13,18H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyHORNHFKJXFDOSN-ZDUSSCGKSA-N
MW316.42 g/mol
LogP1.90
Rot. Bonds7

About butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate

butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate (PubChem CID 175892711) has the molecular formula C16H29FN2O3 and a molecular weight of 316.42 g/mol. Its IUPAC name is butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate.

Molecular Properties

Compound Namebutyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate
PubChem CID175892711
Molecular FormulaC16H29FN2O3
Molecular Weight316.42 g/mol
Exact Mass316.22
IUPAC Namebutyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate
SMILESCCCCOC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCNCC1
InChIInChI=1S/C16H29FN2O3/c1-5-6-11-22-14(20)13(12(2)3)19(4)15(21)16(17)7-9-18-10-8-16/h12-13,18H,5-11H2,1-4H3/t13-/m0/s1
InChIKeyHORNHFKJXFDOSN-ZDUSSCGKSA-N
XLogP1.90
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 51.90
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 butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate?
The IUPAC name of butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate (CID 175892711) is butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate.
What is the SMILES notation for butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate?
The canonical SMILES for butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate is CCCCOC(=O)[C@H](C(C)C)N(C)C(=O)C1(F)CCNCC1.
What is the InChIKey of butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate?
The InChIKey is HORNHFKJXFDOSN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H29FN2O3/c1-5-6-11-22-14(20)13(12(2)3)19(4)15(21)16(17)7-9-18-10-8-16/h12-13,18H,5-11H2,1-4H3/t13-/m0/s1.
What are the key properties of butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate?
butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate has a molecular weight of 316.42 g/mol, XLogP of 1.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S)-2-[(4-fluoropiperidine-4-carbonyl)-methylamino]-3-methylbutanoate is sourced from PubChem (CID 175892711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).