tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

C15H27FN2O3 — CID 10590481

IUPACtert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C15H27FN2O3/c1-6-10(2)12(17-14(20)21-15(3,4)5)13(19)18-8-7-11(16)9-18/h10-12H,6-9H2,1-5H3,(H,17,20)/t10-,11-,12-/m0/s1
InChIKeySCTZTOODCANDSV-SRVKXCTJSA-N
MW302.39 g/mol
LogP2.50
Rot. Bonds4

About tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10590481) has the molecular formula C15H27FN2O3 and a molecular weight of 302.39 g/mol. Its IUPAC name is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10590481
Molecular FormulaC15H27FN2O3
Molecular Weight302.39 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate
SMILESCC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1
InChIInChI=1S/C15H27FN2O3/c1-6-10(2)12(17-14(20)21-15(3,4)5)13(19)18-8-7-11(16)9-18/h10-12H,6-9H2,1-5H3,(H,17,20)/t10-,11-,12-/m0/s1
InChIKeySCTZTOODCANDSV-SRVKXCTJSA-N
XLogP2.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate (CID 10590481) is tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)N1CC[C@H](F)C1.
What is the InChIKey of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is SCTZTOODCANDSV-SRVKXCTJSA-N. The full InChI is InChI=1S/C15H27FN2O3/c1-6-10(2)12(17-14(20)21-15(3,4)5)13(19)18-8-7-11(16)9-18/h10-12H,6-9H2,1-5H3,(H,17,20)/t10-,11-,12-/m0/s1.
What are the key properties of tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 302.39 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S,3S)-1-[(3S)-3-fluoropyrrolidin-1-yl]-3-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10590481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).