tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

C16H29FN2O4 — CID 166507642

IUPACtert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)C1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C16H29FN2O4/c1-8-19(14(21)23-16(5,6)7)12-10-18(9-11(12)17)13(20)22-15(2,3)4/h11-12H,8-10H2,1-7H3
InChIKeyBDOYCQNNYAXXQN-UHFFFAOYSA-N
MW332.42 g/mol
LogP3.20
Rot. Bonds2

About tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate

tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (PubChem CID 166507642) has the molecular formula C16H29FN2O4 and a molecular weight of 332.42 g/mol. Its IUPAC name is tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
PubChem CID166507642
Molecular FormulaC16H29FN2O4
Molecular Weight332.42 g/mol
Exact Mass332.21
IUPAC Nametert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate
SMILESCCN(C(=O)OC(C)(C)C)C1CN(C(=O)OC(C)(C)C)CC1F
InChIInChI=1S/C16H29FN2O4/c1-8-19(14(21)23-16(5,6)7)12-10-18(9-11(12)17)13(20)22-15(2,3)4/h11-12H,8-10H2,1-7H3
InChIKeyBDOYCQNNYAXXQN-UHFFFAOYSA-N
XLogP3.20
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 67309978
tert-butyl (3R,4R)-3-hydroxy-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pyrrolidine-1-carboxylate
CID 124567000
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl 3-[(2-hydrazinyl-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]azetidine-1-carboxylate
CID 86701026
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl (3R,4R)-3,4-bis[ethyl(methyl)carbamoyl]pyrrolidine-1-carboxylate
CID 75447651
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
(2S)-2-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]acetic acid
CID 124573048
tert-butyl 3-fluoro-4-isocyanatopyrrolidine-1-carboxylate
CID 84736152
tert-butyl 3-[acetyl(propyl)amino]-4-methylpiperidine-1-carboxylate
CID 123539850

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate (CID 166507642) is tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is CCN(C(=O)OC(C)(C)C)C1CN(C(=O)OC(C)(C)C)CC1F.
What is the InChIKey of tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
The InChIKey is BDOYCQNNYAXXQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29FN2O4/c1-8-19(14(21)23-16(5,6)7)12-10-18(9-11(12)17)13(20)22-15(2,3)4/h11-12H,8-10H2,1-7H3.
What are the key properties of tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate?
tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate has a molecular weight of 332.42 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-fluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 166507642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).