[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid

C12H22N2O2 — CID 66590984

IUPAC[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid
SMILESCC(C)(C)C1NC[C@@H]2[C@@H](NC(=O)O)CC[C@H]12
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10-7-4-5-9(14-11(15)16)8(7)6-13-10/h7-10,13-14H,4-6H2,1-3H3,(H,15,16)/t7-,8-,9-,10?/m0/s1
InChIKeyIMQGQULUYZQWCC-LUWJYHRHSA-N
MW226.32 g/mol
LogP1.67
Rot. Bonds1

About [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid

[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid (PubChem CID 66590984) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid.

Molecular Properties

Compound Name[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid
PubChem CID66590984
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid
SMILESCC(C)(C)C1NC[C@@H]2[C@@H](NC(=O)O)CC[C@H]12
InChIInChI=1S/C12H22N2O2/c1-12(2,3)10-7-4-5-9(14-11(15)16)8(7)6-13-10/h7-10,13-14H,4-6H2,1-3H3,(H,15,16)/t7-,8-,9-,10?/m0/s1
InChIKeyIMQGQULUYZQWCC-LUWJYHRHSA-N
XLogP1.67
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid?
The IUPAC name of [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid (CID 66590984) is [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid.
What is the SMILES notation for [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid?
The canonical SMILES for [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid is CC(C)(C)C1NC[C@@H]2[C@@H](NC(=O)O)CC[C@H]12.
What is the InChIKey of [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid?
The InChIKey is IMQGQULUYZQWCC-LUWJYHRHSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-12(2,3)10-7-4-5-9(14-11(15)16)8(7)6-13-10/h7-10,13-14H,4-6H2,1-3H3,(H,15,16)/t7-,8-,9-,10?/m0/s1.
What are the key properties of [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid?
[(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid has a molecular weight of 226.32 g/mol, XLogP of 1.67, 1 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6S,6aR)-3-tert-butyl-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrol-6-yl]carbamic acid is sourced from PubChem (CID 66590984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).