tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

C15H27FN2O3 — CID 146288076

IUPACtert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](F)C[C@@H]2CO)CC1
InChIInChI=1S/C15H27FN2O3/c1-15(2,3)21-14(20)17-6-4-12(5-7-17)18-9-11(16)8-13(18)10-19/h11-13,19H,4-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyBJWIGQRGBJMQGW-DGCLKSJQSA-N
MW302.39 g/mol
LogP1.79
Rot. Bonds2

About tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (PubChem CID 146288076) has the molecular formula C15H27FN2O3 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
PubChem CID146288076
Molecular FormulaC15H27FN2O3
Molecular Weight302.39 g/mol
Exact Mass302.20
IUPAC Nametert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2C[C@H](F)C[C@@H]2CO)CC1
InChIInChI=1S/C15H27FN2O3/c1-15(2,3)21-14(20)17-6-4-12(5-7-17)18-9-11(16)8-13(18)10-19/h11-13,19H,4-10H2,1-3H3/t11-,13-/m1/s1
InChIKeyBJWIGQRGBJMQGW-DGCLKSJQSA-N
XLogP1.79
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(tert-Butoxycarbonyl)-D-prolinol
CID 688279
(S)-(-)-N-Boc-prolinol
CID 643448
tert-Butyl 2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 550865
Tert-butyl 4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 22001352
Tert-butyl 3,3-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 10705015
tert-Butyl (2S)-4,4-difluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 20648576
Tert-butyl 4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 56973583
tert-butyl (2R,4S)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 58483823
tert-butyl (2S,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 67092752
tert-Butyl (2S)-2-[(1S)-1-hydroxyethyl]pyrrolidine-1-carboxylate
CID 95566961
tert-butyl (2S,3R)-3-fluoro-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 178102945
1,1-Dimethylethyl (2R,4R)-2-(hydroxymethyl)-4-(trifluoromethyl)-1-pyrrolidinecarboxylate
CID 11129340

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate (CID 146288076) is tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2C[C@H](F)C[C@@H]2CO)CC1.
What is the InChIKey of tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
The InChIKey is BJWIGQRGBJMQGW-DGCLKSJQSA-N. The full InChI is InChI=1S/C15H27FN2O3/c1-15(2,3)21-14(20)17-6-4-12(5-7-17)18-9-11(16)8-13(18)10-19/h11-13,19H,4-10H2,1-3H3/t11-,13-/m1/s1.
What are the key properties of tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate has a molecular weight of 302.39 g/mol, XLogP of 1.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(2R,4R)-4-fluoro-2-(hydroxymethyl)pyrrolidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146288076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).