tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate

C12H21N3O2 — CID 146595398

IUPACtert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate
SMILESC/C(N)=C/C1=C(N)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21N3O2/c1-8(13)7-9-5-6-15(10(9)14)11(16)17-12(2,3)4/h7H,5-6,13-14H2,1-4H3/b8-7-
InChIKeyMXNZCUDFAQOPMB-FPLPWBNLSA-N
MW239.32 g/mol
LogP1.66
Rot. Bonds1

About tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate

tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate (PubChem CID 146595398) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate
PubChem CID146595398
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Nametert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate
SMILESC/C(N)=C/C1=C(N)N(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21N3O2/c1-8(13)7-9-5-6-15(10(9)14)11(16)17-12(2,3)4/h7H,5-6,13-14H2,1-4H3/b8-7-
InChIKeyMXNZCUDFAQOPMB-FPLPWBNLSA-N
XLogP1.66
TPSA81.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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tert-butyl 4-(hydroxymethyl)-5-methyl-2,3-dihydropyrrole-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate?
The IUPAC name of tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate (CID 146595398) is tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate is C/C(N)=C/C1=C(N)N(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate?
The InChIKey is MXNZCUDFAQOPMB-FPLPWBNLSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8(13)7-9-5-6-15(10(9)14)11(16)17-12(2,3)4/h7H,5-6,13-14H2,1-4H3/b8-7-.
What are the key properties of tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate?
tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate has a molecular weight of 239.32 g/mol, XLogP of 1.66, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-4-[(Z)-2-aminoprop-1-enyl]-2,3-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 146595398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).