tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride

C12H21ClN2O2 — CID 138376500

IUPACtert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C=C(N)CC2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h4,8-9H,5-7,13H2,1-3H3;1H
InChIKeyPCQGNQYEGYXYCQ-UHFFFAOYSA-N
MW260.76 g/mol
LogP2.14
Rot. Bonds

About tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride

tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride (PubChem CID 138376500) has the molecular formula C12H21ClN2O2 and a molecular weight of 260.76 g/mol. Its IUPAC name is tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
PubChem CID138376500
Molecular FormulaC12H21ClN2O2
Molecular Weight260.76 g/mol
Exact Mass260.13
IUPAC Nametert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CC2C=C(N)CC2C1.Cl
InChIInChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h4,8-9H,5-7,13H2,1-3H3;1H
InChIKeyPCQGNQYEGYXYCQ-UHFFFAOYSA-N
XLogP2.14
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.76
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-O-tert-butyl 5-O-formyl 3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2,5-dicarboxylate
CID 91175906
tert-butyl 5-(trifluoromethylsulfonyloxy)-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 89303915
tert-butyl 3-azabicyclo[3.1.0]hexane-3-carboxylate;ethane
CID 164877477
tert-butyl 5-thiophen-3-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 90062406
tert-butyl 5,6-dihydroxy-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 112547151
tert-butyl 5-thiophen-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;methane
CID 157154723
tert-butyl 3a,4,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-ium-5-carboxylate
CID 173132204
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
acetamide;tert-butyl (1R,5S)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 143874394
tert-butyl 5-methylidene-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 19955570
tert-butyl 1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboxylate
CID 73171544
tert-butyl 3-(3-aminocyclobutyl)azetidine-1-carboxylate
CID 155890892

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride (CID 138376500) is tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CC2C=C(N)CC2C1.Cl.
What is the InChIKey of tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
The InChIKey is PCQGNQYEGYXYCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O2.ClH/c1-12(2,3)16-11(15)14-6-8-4-10(13)5-9(8)7-14;/h4,8-9H,5-7,13H2,1-3H3;1H.
What are the key properties of tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride?
tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride has a molecular weight of 260.76 g/mol, XLogP of 2.14, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-amino-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrole-2-carboxylate;hydrochloride is sourced from PubChem (CID 138376500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).