tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C16H28F2N2O3 — CID 146549421

IUPACtert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2CCO)CC1
InChIInChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(22)19-7-4-12(5-8-19)20-11-16(17,18)10-13(20)6-9-21/h12-13,21H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyPQKLLUXKVCJNKC-ZDUSSCGKSA-N
MW334.41 g/mol
LogP2.48
Rot. Bonds3

About tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 146549421) has the molecular formula C16H28F2N2O3 and a molecular weight of 334.41 g/mol. Its IUPAC name is tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID146549421
Molecular FormulaC16H28F2N2O3
Molecular Weight334.41 g/mol
Exact Mass334.21
IUPAC Nametert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2CCO)CC1
InChIInChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(22)19-7-4-12(5-8-19)20-11-16(17,18)10-13(20)6-9-21/h12-13,21H,4-11H2,1-3H3/t13-/m0/s1
InChIKeyPQKLLUXKVCJNKC-ZDUSSCGKSA-N
XLogP2.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.41
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 146549421) is tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(F)(F)C[C@@H]2CCO)CC1.
What is the InChIKey of tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is PQKLLUXKVCJNKC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H28F2N2O3/c1-15(2,3)23-14(22)19-7-4-12(5-8-19)20-11-16(17,18)10-13(20)6-9-21/h12-13,21H,4-11H2,1-3H3/t13-/m0/s1.
What are the key properties of tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 334.41 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2S)-4,4-difluoro-2-(2-hydroxyethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146549421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).