tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

C16H23FN4O3 — CID 175113338

IUPACtert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)c(OC3CC3)n2)C1
InChIInChI=1S/C16H23FN4O3/c1-16(2,3)24-15(22)21-7-6-10(9-21)19-14-18-8-12(17)13(20-14)23-11-4-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,18,19,20)
InChIKeyIGTPSAMDABUQND-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.58
Rot. Bonds4

About tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate

tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (PubChem CID 175113338) has the molecular formula C16H23FN4O3 and a molecular weight of 338.38 g/mol. Its IUPAC name is tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
PubChem CID175113338
Molecular FormulaC16H23FN4O3
Molecular Weight338.38 g/mol
Exact Mass338.18
IUPAC Nametert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2ncc(F)c(OC3CC3)n2)C1
InChIInChI=1S/C16H23FN4O3/c1-16(2,3)24-15(22)21-7-6-10(9-21)19-14-18-8-12(17)13(20-14)23-11-4-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,18,19,20)
InChIKeyIGTPSAMDABUQND-UHFFFAOYSA-N
XLogP2.58
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 3-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175226437
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CID 151604611
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(4-amino-5-carbamoylpyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 118043224
tert-butyl 3-[[5-chloro-4-(dimethylamino)pyrimidin-2-yl]amino]pyrrolidine-1-carboxylate
CID 175105607
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl 3-[(8-oxo-7H-pyrimido[5,4-d]pyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 156505213
(3R)-3-[(5-chloro-4-cyclopropyloxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175353031
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944
tert-butyl 4-(pyrimidin-2-ylamino)piperidine-1-carboxylate
CID 2763949
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl (3S)-3-(4-fluoroanilino)pyrrolidine-1-carboxylate
CID 97056055

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate (CID 175113338) is tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2ncc(F)c(OC3CC3)n2)C1.
What is the InChIKey of tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
The InChIKey is IGTPSAMDABUQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23FN4O3/c1-16(2,3)24-15(22)21-7-6-10(9-21)19-14-18-8-12(17)13(20-14)23-11-4-5-11/h8,10-11H,4-7,9H2,1-3H3,(H,18,19,20).
What are the key properties of tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate?
tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate has a molecular weight of 338.38 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(4-cyclopropyloxy-5-fluoropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175113338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).