(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol

C16H32N2O3S — CID 98793910

IUPAC(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCCN(C[C@H](O)CN1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H32N2O3S/c1-3-7-18(15-6-10-22(20,21)13-15)12-16(19)11-17-8-4-14(2)5-9-17/h14-16,19H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMRECTLVGAAMHGD-JKSUJKDBSA-N
MW332.51 g/mol
LogP0.98
Rot. Bonds7

About (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol

(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol (PubChem CID 98793910) has the molecular formula C16H32N2O3S and a molecular weight of 332.51 g/mol. Its IUPAC name is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol.

Molecular Properties

Compound Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
PubChem CID98793910
Molecular FormulaC16H32N2O3S
Molecular Weight332.51 g/mol
Exact Mass332.21
IUPAC Name(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol
SMILESCCCN(C[C@H](O)CN1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C16H32N2O3S/c1-3-7-18(15-6-10-22(20,21)13-15)12-16(19)11-17-8-4-14(2)5-9-17/h14-16,19H,3-13H2,1-2H3/t15-,16+/m0/s1
InChIKeyMRECTLVGAAMHGD-JKSUJKDBSA-N
XLogP0.98
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.51
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol with MolForge

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Related Compounds

1-[(1,1-dioxothiolan-3-yl)-methylamino]-3-piperazin-1-ylpropan-2-ol
CID 65448679
1-[(1,1-dioxothiolan-3-yl)-ethylamino]-3-(methylamino)propan-2-ol
CID 112501231
2-[(1,1-dioxothiolan-3-yl)-(3-ethoxy-2-hydroxypropyl)amino]acetic acid
CID 63931578
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-phenylethanol
CID 111110027
3-[(1,1-dioxothiolan-3-yl)-propylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980404
N-(1,1-dioxothiolan-3-yl)-N-propylacetamide
CID 3386590
2-[butyl-(1,1-dioxothiolan-3-yl)amino]-1-(4-chlorophenyl)ethanol
CID 111110029
N-[1-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]piperidin-4-yl]-N-methylacetamide
CID 111106124
3-[ethyl-[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]amino]-2-methylpropanenitrile
CID 111106165
1-[4-(hydroxymethyl)piperidin-1-yl]-3-(4-methylpiperidin-1-yl)propan-2-ol
CID 111105900
N-(1,1-dioxothiolan-3-yl)-2-methyl-N-propylpropanamide
CID 86977043
2-[[2-hydroxy-3-(4-methylpiperidin-1-yl)propyl]-methylamino]acetonitrile
CID 111106256

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The IUPAC name of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol (CID 98793910) is (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol.
What is the SMILES notation for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The canonical SMILES for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol is CCCN(C[C@H](O)CN1CCC(C)CC1)[C@H]1CCS(=O)(=O)C1.
What is the InChIKey of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
The InChIKey is MRECTLVGAAMHGD-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H32N2O3S/c1-3-7-18(15-6-10-22(20,21)13-15)12-16(19)11-17-8-4-14(2)5-9-17/h14-16,19H,3-13H2,1-2H3/t15-,16+/m0/s1.
What are the key properties of (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol?
(2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol has a molecular weight of 332.51 g/mol, XLogP of 0.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[[(3S)-1,1-dioxothiolan-3-yl]-propylamino]-3-(4-methylpiperidin-1-yl)propan-2-ol is sourced from PubChem (CID 98793910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).