tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate

C19H27FN2O5 — CID 136576001

IUPACtert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCOc1c(F)cccc1C(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC
InChIInChI=1S/C19H27FN2O5/c1-6-26-16-12(8-7-9-13(16)20)17(23)21-14-10-22(11-15(14)25-5)18(24)27-19(2,3)4/h7-9,14-15H,6,10-11H2,1-5H3,(H,21,23)
InChIKeyAIYFLKYYPSLETA-UHFFFAOYSA-N
MW382.43 g/mol
LogP2.59
Rot. Bonds5

About tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate

tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate (PubChem CID 136576001) has the molecular formula C19H27FN2O5 and a molecular weight of 382.43 g/mol. Its IUPAC name is tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
PubChem CID136576001
Molecular FormulaC19H27FN2O5
Molecular Weight382.43 g/mol
Exact Mass382.19
IUPAC Nametert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
SMILESCCOc1c(F)cccc1C(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC
InChIInChI=1S/C19H27FN2O5/c1-6-26-16-12(8-7-9-13(16)20)17(23)21-14-10-22(11-15(14)25-5)18(24)27-19(2,3)4/h7-9,14-15H,6,10-11H2,1-5H3,(H,21,23)
InChIKeyAIYFLKYYPSLETA-UHFFFAOYSA-N
XLogP2.59
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[[2-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl (3S,4S)-3-[(2-chloro-4-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 97071930
tert-butyl (3S,4R)-3-methoxy-4-[(3-methoxybenzoyl)amino]pyrrolidine-1-carboxylate
CID 97071931
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
CID 167357023
tert-butyl 3-methoxy-4-(phenylmethoxycarbonylamino)pyrrolidine-1-carboxylate
CID 70982900
tert-butyl (3R,4S)-3-[(3-ethyl-2,4-dioxo-1H-quinazoline-7-carbonyl)amino]-4-methoxypyrrolidine-1-carboxylate
CID 166341629
cis-(1S,3R)-3-[(2-ethoxy-3-fluorobenzoyl)amino]cyclopentane-1-carboxylic acid
CID 120676191
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (4S)-3-(cyclopentylamino)-4-methoxypyrrolidine-1-carboxylate
CID 103845392
tert-butyl (3S)-3-methoxy-4-(4-methoxybutan-2-ylamino)pyrrolidine-1-carboxylate
CID 103843166
tert-butyl 3-[(2-amino-6-fluorophenoxy)methyl]azetidine-1-carboxylate
CID 155289011
tert-butyl (4S)-3-(furan-2-ylmethylamino)-4-methoxypyrrolidine-1-carboxylate
CID 75388151

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate (CID 136576001) is tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate is CCOc1c(F)cccc1C(=O)NC1CN(C(=O)OC(C)(C)C)CC1OC.
What is the InChIKey of tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is AIYFLKYYPSLETA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27FN2O5/c1-6-26-16-12(8-7-9-13(16)20)17(23)21-14-10-22(11-15(14)25-5)18(24)27-19(2,3)4/h7-9,14-15H,6,10-11H2,1-5H3,(H,21,23).
What are the key properties of tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate?
tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 382.43 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2-ethoxy-3-fluorobenzoyl)amino]-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 136576001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).