(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate

C11H16FN3O2 — CID 58367398

IUPACtert-butyl N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamate
SMILESC[C@@H](C1=NC=C(C=N1)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,15,16)/t7-/m0/s1
InChIKeyHNXHBDFOMABPAW-ZETCQYMHSA-N
MW241.26 g/mol
LogP1.20
Rot. Bonds4

About (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate

(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate (PubChem CID 58367398) has the molecular formula C11H16FN3O2 and a molecular weight of 241.26 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamate.

Molecular Properties

Compound Name(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate
PubChem CID58367398
Molecular FormulaC11H16FN3O2
Molecular Weight241.26 g/mol
Exact Mass241.12
IUPAC Nametert-butyl N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamate
SMILESC[C@@H](C1=NC=C(C=N1)F)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,15,16)/t7-/m0/s1
InChIKeyHNXHBDFOMABPAW-ZETCQYMHSA-N
XLogP1.20
TPSA64.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity260

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.26
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[(2-aminopyrimidin-4-yl)amino]pyrrolidine-1-carboxylate
CID 49857009
tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]carbamate
CID 57345809
tert-butyl N-[1-(5-bromopyrimidin-2-yl)cyclopropyl]carbamate
CID 67508268
1,1-Dimethylethyl N-[[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyrimidinyl]methyl]carbamate
CID 86682142
tert-butyl N-[(5-bromopyrimidin-2-yl)methyl]-N-methylcarbamate
CID 132371402
(S)-N-(1-(5-Fluoropyrimidin-2-yl)ethyl)acetamide
CID 58367416
(S)-[1-(5-bromopyrimidin-2-yl)-pyrrolidin-3-yl]-carbamic acid tert-butyl ester
CID 66854295
tert-butyl N-(3-((6-fluoropyrimidin-4-yl)amino)propyl)carbamate
CID 114518267
tert-butyl N-{2-[(6-fluoropyrimidin-4-yl)amino]ethyl}carbamate
CID 114518300
tert-butyl N-[2-(5-fluoropyrimidin-2-yl)propan-2-yl]carbamate
CID 167721913
tert-butyl N-[1-(5-aminopyrimidin-2-yl)ethyl]carbamate
CID 170912230
Carbamic acid, N-(1-(2-chloro-5-fluoro-4-pyrimidinyl)-4-piperidinyl)-, 1,1-dimethylethyl ester
CID 56763778

Frequently Asked Questions

What is the IUPAC name of (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate?
The IUPAC name of (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate (CID 58367398) is tert-butyl N-[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]carbamate.
What is the SMILES notation for (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate?
The canonical SMILES for (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate is C[C@@H](C1=NC=C(C=N1)F)NC(=O)OC(C)(C)C.
What is the InChIKey of (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate?
The InChIKey is HNXHBDFOMABPAW-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H16FN3O2/c1-7(9-13-5-8(12)6-14-9)15-10(16)17-11(2,3)4/h5-7H,1-4H3,(H,15,16)/t7-/m0/s1.
What are the key properties of (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate?
(S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate has a molecular weight of 241.26 g/mol, XLogP of 1.20, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-tert-butyl 1-(5-fluoropyrimidin-2-yl)ethylcarbamate is sourced from PubChem (CID 58367398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).