tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate

C13H25N3O4 — CID 167357023

IUPACtert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCCNC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C13H25N3O4/c1-6-14-11(17)15-9-7-16(8-10(9)19-5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,15,17)/t9-,10+/m1/s1
InChIKeyXEVBRPCPUZGBNK-ZJUUUORDSA-N
MW287.36 g/mol
LogP0.94
Rot. Bonds3

About tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate

tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate (PubChem CID 167357023) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
PubChem CID167357023
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate
SMILESCCNC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC
InChIInChI=1S/C13H25N3O4/c1-6-14-11(17)15-9-7-16(8-10(9)19-5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,15,17)/t9-,10+/m1/s1
InChIKeyXEVBRPCPUZGBNK-ZJUUUORDSA-N
XLogP0.94
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 3-methoxy-4-(undecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 175392022
tert-butyl (3S,4S)-3-methoxy-4-(tridecylcarbamoylamino)pyrrolidine-1-carboxylate
CID 167357067
tert-butyl (4S)-3-[[N'-[2-(dimethylamino)-2-oxoethyl]-N-ethylcarbamimidoyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 110048963
tert-butyl (3R,4R)-3-methoxy-4-(methylamino)pyrrolidine-1-carboxylate
CID 98008324
tert-butyl (3S)-3-methoxy-4-(pentan-2-ylamino)pyrrolidine-1-carboxylate
CID 103904510
tert-butyl (3S,4S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 57078219
tert-butyl (4S)-3-(heptan-3-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244773
tert-butyl (3S)-3-methoxy-4-(2-methylpentylamino)pyrrolidine-1-carboxylate
CID 103923837
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-(2-fluorophenyl)acetyl]amino]-4-methoxypyrrolidine-1-carboxylate
CID 136575996
tert-butyl (4S)-3-(1,1-difluoropropan-2-ylamino)-4-methoxypyrrolidine-1-carboxylate
CID 107244856

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate (CID 167357023) is tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate is CCNC(=O)N[C@@H]1CN(C(=O)OC(C)(C)C)C[C@@H]1OC.
What is the InChIKey of tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate?
The InChIKey is XEVBRPCPUZGBNK-ZJUUUORDSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-6-14-11(17)15-9-7-16(8-10(9)19-5)12(18)20-13(2,3)4/h9-10H,6-8H2,1-5H3,(H2,14,15,17)/t9-,10+/m1/s1.
What are the key properties of tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate?
tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate has a molecular weight of 287.36 g/mol, XLogP of 0.94, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-3-(ethylcarbamoylamino)-4-methoxypyrrolidine-1-carboxylate is sourced from PubChem (CID 167357023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).