3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol

C13H20N2O4S — CID 102864189

IUPAC3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(CCCO)C2CCC2)s1
InChIInChI=1S/C13H20N2O4S/c1-9(17)12-8-11(15(18)19)13(20-12)14(6-3-7-16)10-4-2-5-10/h8-10,16-17H,2-7H2,1H3/t9-/m1/s1
InChIKeyKLAQTABCBZZSQW-SECBINFHSA-N
MW300.38 g/mol
LogP2.45
Rot. Bonds7

About 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol

3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol (PubChem CID 102864189) has the molecular formula C13H20N2O4S and a molecular weight of 300.38 g/mol. Its IUPAC name is 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
PubChem CID102864189
Molecular FormulaC13H20N2O4S
Molecular Weight300.38 g/mol
Exact Mass300.11
IUPAC Name3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol
SMILESC[C@@H](O)c1cc([N+](=O)[O-])c(N(CCCO)C2CCC2)s1
InChIInChI=1S/C13H20N2O4S/c1-9(17)12-8-11(15(18)19)13(20-12)14(6-3-7-16)10-4-2-5-10/h8-10,16-17H,2-7H2,1H3/t9-/m1/s1
InChIKeyKLAQTABCBZZSQW-SECBINFHSA-N
XLogP2.45
TPSA86.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.38
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

1-[5-[cyclohexyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964444
(1R)-1-[5-[cyclopropyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103941727
(1S)-1-[5-[cyclopentyl(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 103942044
1-[5-[cyclopropyl(3-methylbutyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964452
5-[[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]-methylamino]pentan-1-ol
CID 107200869
(1S)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399708
(1R)-1-[5-[cyclobutylmethyl(ethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 107399669
1-[5-[ethyl(2-hydroxyethyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623324
1-[5-[bis(2-methylpropyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 115964387
1-[5-[cyclopropylmethyl(propan-2-yl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623363
(1S)-1-[5-[(4,4-dimethylcyclohexyl)-methylamino]-4-nitrothiophen-2-yl]ethanol
CID 103942046
1-[5-[butan-2-yl(methyl)amino]-4-nitrothiophen-2-yl]ethanol
CID 112623295

Frequently Asked Questions

What is the IUPAC name of 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol?
The IUPAC name of 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol (CID 102864189) is 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol?
The canonical SMILES for 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol is C[C@@H](O)c1cc([N+](=O)[O-])c(N(CCCO)C2CCC2)s1.
What is the InChIKey of 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol?
The InChIKey is KLAQTABCBZZSQW-SECBINFHSA-N. The full InChI is InChI=1S/C13H20N2O4S/c1-9(17)12-8-11(15(18)19)13(20-12)14(6-3-7-16)10-4-2-5-10/h8-10,16-17H,2-7H2,1H3/t9-/m1/s1.
What are the key properties of 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol?
3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol has a molecular weight of 300.38 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclobutyl-[5-[(1R)-1-hydroxyethyl]-3-nitrothiophen-2-yl]amino]propan-1-ol is sourced from PubChem (CID 102864189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).