(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

C16H21ClN2O5 — CID 120680654

IUPAC(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(CCOc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C16H20N2O5.ClH/c19-15(20)16-7-1-2-12(16)10-17(11-16)8-9-23-14-5-3-13(4-6-14)18(21)22;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1
InChIKeyPWOBGGXIZRQYSE-CVHDTDHSSA-N
MW356.81 g/mol
LogP2.58
Rot. Bonds6

About (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride

(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (PubChem CID 120680654) has the molecular formula C16H21ClN2O5 and a molecular weight of 356.81 g/mol. Its IUPAC name is (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
PubChem CID120680654
Molecular FormulaC16H21ClN2O5
Molecular Weight356.81 g/mol
Exact Mass356.11
IUPAC Name(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
SMILESCl.O=C(O)[C@@]12CCC[C@H]1CN(CCOc1ccc([N+](=O)[O-])cc1)C2
InChIInChI=1S/C16H20N2O5.ClH/c19-15(20)16-7-1-2-12(16)10-17(11-16)8-9-23-14-5-3-13(4-6-14)18(21)22;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1
InChIKeyPWOBGGXIZRQYSE-CVHDTDHSSA-N
XLogP2.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.81
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(3aS,6aR)-2-[[5-(4-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045324
(3S,4S)-1-[2-(4-nitrophenoxy)ethyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 120954344
(3aS,6aR)-2-[[5-(2-nitrophenyl)furan-2-yl]methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045334
(3aS,6aR)-2-[2-(4-ethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680936
(3aS,6aR)-2-(3-propan-2-yloxypropyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120679907
(3aS,6aR)-2-[3-(2-methyl-3-nitroanilino)-3-oxopropyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120680909
1-[2-(4-nitrophenoxy)ethyl]pyrrolidine;2-pyrrolidin-1-ylethanol
CID 158202191
(3aS,6aR)-2-[2-(2-methylcyclohexyl)oxyethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681090
(3aS,6aR)-2-[(3,5-dimethoxyphenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 122045076
(3aS,6aR)-2-[2-oxo-2-(4-phenoxyanilino)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120681616
[1-[2-(4-nitrophenoxy)ethylamino]cyclopentyl]methanol
CID 62518469
(3aS,6aR)-2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride
CID 120681139

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The IUPAC name of (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride (CID 120680654) is (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride.
What is the SMILES notation for (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The canonical SMILES for (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is Cl.O=C(O)[C@@]12CCC[C@H]1CN(CCOc1ccc([N+](=O)[O-])cc1)C2.
What is the InChIKey of (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
The InChIKey is PWOBGGXIZRQYSE-CVHDTDHSSA-N. The full InChI is InChI=1S/C16H20N2O5.ClH/c19-15(20)16-7-1-2-12(16)10-17(11-16)8-9-23-14-5-3-13(4-6-14)18(21)22;/h3-6,12H,1-2,7-11H2,(H,19,20);1H/t12-,16+;/m0./s1.
What are the key properties of (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride?
(3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride has a molecular weight of 356.81 g/mol, XLogP of 2.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-[2-(4-nitrophenoxy)ethyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid;hydrochloride is sourced from PubChem (CID 120680654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).