6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate

C14H26N2O5 — CID 89081509

IUPAC6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESO=C(OCCCCCCON(O)O)C1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C14H26N2O5/c17-14(13-10-11-6-5-7-12(11)15-13)20-8-3-1-2-4-9-21-16(18)19/h11-13,15,18-19H,1-10H2/t11-,12-,13?/m0/s1
InChIKeyGEPCQRPPJVEQMW-VYAYZGMFSA-N
MW302.37 g/mol
LogP1.63
Rot. Bonds9

About 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate

6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (PubChem CID 89081509) has the molecular formula C14H26N2O5 and a molecular weight of 302.37 g/mol. Its IUPAC name is 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.

Molecular Properties

Compound Name6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
PubChem CID89081509
Molecular FormulaC14H26N2O5
Molecular Weight302.37 g/mol
Exact Mass302.18
IUPAC Name6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
SMILESO=C(OCCCCCCON(O)O)C1C[C@@H]2CCC[C@@H]2N1
InChIInChI=1S/C14H26N2O5/c17-14(13-10-11-6-5-7-12(11)15-13)20-8-3-1-2-4-9-21-16(18)19/h11-13,15,18-19H,1-10H2/t11-,12-,13?/m0/s1
InChIKeyGEPCQRPPJVEQMW-VYAYZGMFSA-N
XLogP1.63
TPSA91.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

octyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 63540162
butyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 118312112
2-cyclopropylethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 106202553
cyclobutyl (2S,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 130440929
benzyl (2R,3aR,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;benzyl (2S,3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161397134
methyl 1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate
CID 161432755
benzyl (2S,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate;hydrochloride
CID 22309109
methyl (2R,3aR,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 89197432
(2S,3aS,6aR)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylic acid
CID 6543676
2-methylpentyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 103284237
oxolan-3-ylmethyl 2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxylate
CID 54976992
(2S,3aS,7aR)-2,3,3a,4,5,6,7,7a-octahydro-1H-indole-2-carboxamide
CID 124506458

Frequently Asked Questions

What is the IUPAC name of 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The IUPAC name of 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate (CID 89081509) is 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate.
What is the SMILES notation for 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The canonical SMILES for 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is O=C(OCCCCCCON(O)O)C1C[C@@H]2CCC[C@@H]2N1.
What is the InChIKey of 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
The InChIKey is GEPCQRPPJVEQMW-VYAYZGMFSA-N. The full InChI is InChI=1S/C14H26N2O5/c17-14(13-10-11-6-5-7-12(11)15-13)20-8-3-1-2-4-9-21-16(18)19/h11-13,15,18-19H,1-10H2/t11-,12-,13?/m0/s1.
What are the key properties of 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate?
6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 1.63, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dihydroxyamino)oxyhexyl (3aS,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[b]pyrrole-2-carboxylate is sourced from PubChem (CID 89081509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).