2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

C12H22N2O3 — CID 153378475

IUPAC2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESNC1(C(=O)O)CC2CCCC2C1CCCNO
InChIInChI=1S/C12H22N2O3/c13-12(11(15)16)7-8-3-1-4-9(8)10(12)5-2-6-14-17/h8-10,14,17H,1-7,13H2,(H,15,16)
InChIKeyWBDBCXVXFPACKR-UHFFFAOYSA-N
MW242.32 g/mol
LogP0.96
Rot. Bonds5

About 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid

2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (PubChem CID 153378475) has the molecular formula C12H22N2O3 and a molecular weight of 242.32 g/mol. Its IUPAC name is 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.

Molecular Properties

Compound Name2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
PubChem CID153378475
Molecular FormulaC12H22N2O3
Molecular Weight242.32 g/mol
Exact Mass242.16
IUPAC Name2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid
SMILESNC1(C(=O)O)CC2CCCC2C1CCCNO
InChIInChI=1S/C12H22N2O3/c13-12(11(15)16)7-8-3-1-4-9(8)10(12)5-2-6-14-17/h8-10,14,17H,1-7,13H2,(H,15,16)
InChIKeyWBDBCXVXFPACKR-UHFFFAOYSA-N
XLogP0.96
TPSA95.58 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 50.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

(1R,2R,6S,7R,8S)-8-aminotricyclo[5.2.1.02,6]decane-8-carboxylic acid
CID 98107604
5-amino-4-(3-boronopropyl)-2-sulfamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 153378460
5-amino-4-[3-[hydroxy(methyl)boranyl]propyl]-2-methyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 160592018
(3aR,6aR)-5-amino-4-(3-boronopropyl)-2-carbamoyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 162445567
5-amino-4-(3-boronopropyl)-2-methylsulfonyl-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 153378417
(3aR,6aR)-5-amino-2-(2-amino-2-oxoethyl)-4-(3-boronopropyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]pyrrole-5-carboxylic acid
CID 162445621
2-amino-1,3,3a,4,5,6,7,7a-octahydroindene-2-carboxylic acid
CID 83906747
(1S)-1-amino-2-hydroxycyclohexane-1-carboxylic acid
CID 15813568
tricyclo[5.2.1.03,8]decan-1-amine
CID 123657337
CID 158195721
CID 158195721
(1R,2R,6S)-2-aminobicyclo[4.1.0]heptane-2-carboxylic acid
CID 124709963
CID 158195720
CID 158195720

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The IUPAC name of 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid (CID 153378475) is 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid.
What is the SMILES notation for 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The canonical SMILES for 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is NC1(C(=O)O)CC2CCCC2C1CCCNO.
What is the InChIKey of 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
The InChIKey is WBDBCXVXFPACKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O3/c13-12(11(15)16)7-8-3-1-4-9(8)10(12)5-2-6-14-17/h8-10,14,17H,1-7,13H2,(H,15,16).
What are the key properties of 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid?
2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid has a molecular weight of 242.32 g/mol, XLogP of 0.96, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-(hydroxyamino)propyl]-3,3a,4,5,6,6a-hexahydro-1H-pentalene-2-carboxylic acid is sourced from PubChem (CID 153378475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).