tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate

C18H25FN2O4 — CID 136575996

IUPACtert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1NC(=O)Cc1ccccc1F
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-10-14(15(11-21)24-4)20-16(22)9-12-7-5-6-8-13(12)19/h5-8,14-15H,9-11H2,1-4H3,(H,20,22)
InChIKeyZJEBYLKCBKRJBB-UHFFFAOYSA-N
MW352.41 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 136575996) has the molecular formula C18H25FN2O4 and a molecular weight of 352.41 g/mol. Its IUPAC name is tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID136575996
Molecular FormulaC18H25FN2O4
Molecular Weight352.41 g/mol
Exact Mass352.18
IUPAC Nametert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCOC1CN(C(=O)OC(C)(C)C)CC1NC(=O)Cc1ccccc1F
InChIInChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-10-14(15(11-21)24-4)20-16(22)9-12-7-5-6-8-13(12)19/h5-8,14-15H,9-11H2,1-4H3,(H,20,22)
InChIKeyZJEBYLKCBKRJBB-UHFFFAOYSA-N
XLogP2.12
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 136576001
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl 3-[(2-fluorophenyl)methoxy]-4-iodopyrrolidine-1-carboxylate
CID 104969700
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (4S)-3-(1H-indol-4-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 113334966
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
tert-butyl 3-[(2,3-difluorophenyl)methylamino]azetidine-1-carboxylate
CID 103748573
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate (CID 136575996) is tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate is COC1CN(C(=O)OC(C)(C)C)CC1NC(=O)Cc1ccccc1F.
What is the InChIKey of tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is ZJEBYLKCBKRJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-10-14(15(11-21)24-4)20-16(22)9-12-7-5-6-8-13(12)19/h5-8,14-15H,9-11H2,1-4H3,(H,20,22).
What are the key properties of tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 352.41 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 136575996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).