(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride

C16H21ClN2O4 — CID 154886027

IUPAC(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
SMILESCl.NC1(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)CC1
InChIInChI=1S/C16H20N2O4.ClH/c17-16(4-5-16)15(20)18-6-3-11(12(19)8-18)10-1-2-13-14(7-10)22-9-21-13;/h1-2,7,11-12,19H,3-6,8-9,17H2;1H/t11-,12+;/m0./s1
InChIKeyQHTBDNCNSFOLSI-ZVWHLABXSA-N
MW340.81 g/mol
LogP1.01
Rot. Bonds2

About (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride

(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride (PubChem CID 154886027) has the molecular formula C16H21ClN2O4 and a molecular weight of 340.81 g/mol. Its IUPAC name is (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
PubChem CID154886027
Molecular FormulaC16H21ClN2O4
Molecular Weight340.81 g/mol
Exact Mass340.12
IUPAC Name(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride
SMILESCl.NC1(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)CC1
InChIInChI=1S/C16H20N2O4.ClH/c17-16(4-5-16)15(20)18-6-3-11(12(19)8-18)10-1-2-13-14(7-10)22-9-21-13;/h1-2,7,11-12,19H,3-6,8-9,17H2;1H/t11-,12+;/m0./s1
InChIKeyQHTBDNCNSFOLSI-ZVWHLABXSA-N
XLogP1.01
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 51.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-cyclopentylmethanone
CID 56716099
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-3-cyclopentylpropan-1-one
CID 56717051
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-(2-fluorophenyl)methanone
CID 56714249
1-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-(furan-2-yl)ethane-1,2-dione
CID 50983950
3-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 56713225
2-[2-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-1H-pyridazine-3,6-dione
CID 50963039
(3S,4S)-4-(1,3-benzodioxol-5-yl)-N-(6-chloro-3-pyridinyl)-3-hydroxypiperidine-1-carboxamide
CID 50965232
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(1,4-dithiepan-6-yl)piperidin-3-ol
CID 56715267
(3S,4S)-4-(1,3-benzodioxol-5-yl)-1-(oxan-4-yl)piperidin-3-ol
CID 56722210
[(3R)-3-(1,3-benzodioxol-5-yl)pyrrolidin-1-yl]-(1-thiophen-2-ylcyclopentyl)methanone
CID 100719123
(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxy-N-[2-(2-methylpropyl)pyrazol-3-yl]piperidine-1-carboxamide
CID 72941363
[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]-[4-(methoxymethyl)-5-methyl-1,2-oxazol-3-yl]methanone
CID 50957972

Frequently Asked Questions

What is the IUPAC name of (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride?
The IUPAC name of (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride (CID 154886027) is (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride?
The canonical SMILES for (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride is Cl.NC1(C(=O)N2CC[C@@H](c3ccc4c(c3)OCO4)[C@H](O)C2)CC1.
What is the InChIKey of (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride?
The InChIKey is QHTBDNCNSFOLSI-ZVWHLABXSA-N. The full InChI is InChI=1S/C16H20N2O4.ClH/c17-16(4-5-16)15(20)18-6-3-11(12(19)8-18)10-1-2-13-14(7-10)22-9-21-13;/h1-2,7,11-12,19H,3-6,8-9,17H2;1H/t11-,12+;/m0./s1.
What are the key properties of (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride?
(1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride has a molecular weight of 340.81 g/mol, XLogP of 1.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-aminocyclopropyl)-[(3S,4S)-4-(1,3-benzodioxol-5-yl)-3-hydroxypiperidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 154886027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).