tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate

C14H21FN4O3 — CID 171536983

IUPACtert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-6-9(8-20)11(7-19)18-12-16-4-10(15)5-17-12/h4-5,9,11,20H,6-8H2,1-3H3,(H,16,17,18)/t9-,11+/m0/s1
InChIKeyFQFMHYBGCYOFQS-GXSJLCMTSA-N
MW312.35 g/mol
LogP1.26
Rot. Bonds3

About tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate

tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (PubChem CID 171536983) has the molecular formula C14H21FN4O3 and a molecular weight of 312.35 g/mol. Its IUPAC name is tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
PubChem CID171536983
Molecular FormulaC14H21FN4O3
Molecular Weight312.35 g/mol
Exact Mass312.16
IUPAC Nametert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](Nc2ncc(F)cn2)C1
InChIInChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-6-9(8-20)11(7-19)18-12-16-4-10(15)5-17-12/h4-5,9,11,20H,6-8H2,1-3H3,(H,16,17,18)/t9-,11+/m0/s1
InChIKeyFQFMHYBGCYOFQS-GXSJLCMTSA-N
XLogP1.26
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97171184
tert-butyl (3S)-3-[[(5-fluoropyrimidin-2-yl)amino]methyl]piperidine-1-carboxylate
CID 86329315
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 93077844
tert-butyl (4R)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 154555062
tert-butyl 3-[[5-[(Z)-2-(2,6-dichloro-3,5-dimethoxyphenyl)-2-fluoroethenyl]pyrimidin-2-yl]amino]-4-(2-oxobut-3-enyl)pyrrolidine-1-carboxylate
CID 158527716
tert-butyl (3R,4R)-3-(azetidine-1-carbonyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 130203575
tert-butyl 3-[2-(hydroxymethyl)cyclopropyl]azetidine-1-carboxylate
CID 130138495
tert-butyl (4R)-3-(2-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71188544
tert-butyl (3R,4R)-3-[(4-fluorophenyl)methylamino]-4-hydroxypyrrolidine-1-carboxylate
CID 126846359
tert-butyl (3R,4R)-3-[(5-cyclopropylpyrimidin-2-yl)amino]-4-[[4-(trifluoromethyl)phenyl]methoxy]pyrrolidine-1-carboxylate
CID 172860829

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate (CID 171536983) is tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](CO)[C@H](Nc2ncc(F)cn2)C1.
What is the InChIKey of tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
The InChIKey is FQFMHYBGCYOFQS-GXSJLCMTSA-N. The full InChI is InChI=1S/C14H21FN4O3/c1-14(2,3)22-13(21)19-6-9(8-20)11(7-19)18-12-16-4-10(15)5-17-12/h4-5,9,11,20H,6-8H2,1-3H3,(H,16,17,18)/t9-,11+/m0/s1.
What are the key properties of tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate?
tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 312.35 g/mol, XLogP of 1.26, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R)-3-[(5-fluoropyrimidin-2-yl)amino]-4-(hydroxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 171536983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).