2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate

C14H22ClNO4 — CID 165440450

IUPAC2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]2(C(=O)OCCl)C1
InChIInChI=1S/C14H22ClNO4/c1-13(2,3)20-12(18)16-7-10-5-4-6-14(10,8-16)11(17)19-9-15/h10H,4-9H2,1-3H3/t10-,14-/m0/s1
InChIKeyDUGMDPTWVNQXNM-HZMBPMFUSA-N
MW303.79 g/mol
LogP2.76
Rot. Bonds2

About 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate

2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate (PubChem CID 165440450) has the molecular formula C14H22ClNO4 and a molecular weight of 303.79 g/mol. Its IUPAC name is 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
PubChem CID165440450
Molecular FormulaC14H22ClNO4
Molecular Weight303.79 g/mol
Exact Mass303.12
IUPAC Name2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]2(C(=O)OCCl)C1
InChIInChI=1S/C14H22ClNO4/c1-13(2,3)20-12(18)16-7-10-5-4-6-14(10,8-16)11(17)19-9-15/h10H,4-9H2,1-3H3/t10-,14-/m0/s1
InChIKeyDUGMDPTWVNQXNM-HZMBPMFUSA-N
XLogP2.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.79
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,7,8,8a-octahydrocyclohepta[c]pyrrole-3a-carboxylic acid
CID 138013780
tert-butyl (3aS,6aS)-3a-(4-ethoxycarbonyl-4-hydroxypiperidine-1-carbonyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 100658635
tert-butyl (3aS,6aS)-3a-(cyclopentylcarbamoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2-carboxylate
CID 119044067
(1R,5R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-3-azabicyclo[3.2.0]heptane-1-carboxylic acid
CID 97112153
3-O-tert-butyl 1-O-ethyl (1S,5S)-3-azabicyclo[3.1.0]hexane-1,3-dicarboxylate
CID 95757536
2-O-tert-butyl 7a-O-ethyl (3aR,7aS)-3,3a,4,5,6,7-hexahydro-1H-pyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 71305549
tert-butyl 9,9-difluoro-1-(hydroxymethyl)-3-azabicyclo[3.3.1]nonane-3-carboxylate
CID 71305596
7-O-tert-butyl 1-O-(chloromethyl) 7-azabicyclo[2.2.1]heptane-1,7-dicarboxylate
CID 165439001
5-O-tert-butyl 3a-O-ethyl (3aS)-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-3a,5-dicarboxylate
CID 131847344
2-O-tert-butyl 7a-O-methyl (3aR,7aS)-5-methyl-1,3,3a,4,6,7-hexahydropyrrolo[3,4-c]pyridine-2,7a-dicarboxylate
CID 162394078
tert-butyl 7a-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-3,3a,4,5,6,7-hexahydro-1H-isoindole-2-carboxylate
CID 18335052
6-O-tert-butyl 4a-O-ethyl (4aR,8aR)-3,4,5,7,8,8a-hexahydro-2H-pyrano[3,2-c]pyridine-4a,6-dicarboxylate
CID 124556089

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate (CID 165440450) is 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate is CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@]2(C(=O)OCCl)C1.
What is the InChIKey of 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
The InChIKey is DUGMDPTWVNQXNM-HZMBPMFUSA-N. The full InChI is InChI=1S/C14H22ClNO4/c1-13(2,3)20-12(18)16-7-10-5-4-6-14(10,8-16)11(17)19-9-15/h10H,4-9H2,1-3H3/t10-,14-/m0/s1.
What are the key properties of 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate?
2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate has a molecular weight of 303.79 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 3a-O-(chloromethyl) (3aR,6aR)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-2,3a-dicarboxylate is sourced from PubChem (CID 165440450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).