(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride

C18H29Cl2N3O2 — CID 120800987

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CCN(c2cccc(NC(=O)[C@@H]3CC[C@H](CN)O3)c2)CC1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-13-7-9-21(10-8-13)15-4-2-3-14(11-15)20-18(22)17-6-5-16(12-19)23-17;;/h2-4,11,13,16-17H,5-10,12,19H2,1H3,(H,20,22);2*1H/t16-,17+;;/m1../s1
InChIKeyRRXXHDGTCNCNTR-LWPKXAGOSA-N
MW390.36 g/mol
LogP3.21
Rot. Bonds4

About (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride

(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120800987) has the molecular formula C18H29Cl2N3O2 and a molecular weight of 390.36 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120800987
Molecular FormulaC18H29Cl2N3O2
Molecular Weight390.36 g/mol
Exact Mass389.16
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
SMILESCC1CCN(c2cccc(NC(=O)[C@@H]3CC[C@H](CN)O3)c2)CC1.Cl.Cl
InChIInChI=1S/C18H27N3O2.2ClH/c1-13-7-9-21(10-8-13)15-4-2-3-14(11-15)20-18(22)17-6-5-16(12-19)23-17;;/h2-4,11,13,16-17H,5-10,12,19H2,1H3,(H,20,22);2*1H/t16-,17+;;/m1../s1
InChIKeyRRXXHDGTCNCNTR-LWPKXAGOSA-N
XLogP3.21
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.36
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-(3-hydroxyphenyl)oxolane-2-carboxamide;hydrochloride
CID 120801761
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(2S,5R)-5-(aminomethyl)-N-[3-(2-oxopyrrolidin-1-yl)phenyl]oxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]oxolane-2-carboxamide
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(2S,5R)-5-(aminomethyl)-N-phenyloxolane-2-carboxamide;hydrochloride
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(2S,5R)-5-(aminomethyl)-N-[3-(phenylcarbamoylamino)phenyl]oxolane-2-carboxamide;hydrochloride
CID 120785329
(2S,5R)-5-(aminomethyl)-N-[3-(methylcarbamoylamino)phenyl]oxolane-2-carboxamide
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CID 120786061
3-[3-[[5-(aminomethyl)oxolane-2-carbonyl]amino]phenyl]propanoic acid
CID 115339928
3-amino-N-[3-(4-methylpiperidin-1-yl)phenyl]butanamide;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride (CID 120800987) is (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride is CC1CCN(c2cccc(NC(=O)[C@@H]3CC[C@H](CN)O3)c2)CC1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is RRXXHDGTCNCNTR-LWPKXAGOSA-N. The full InChI is InChI=1S/C18H27N3O2.2ClH/c1-13-7-9-21(10-8-13)15-4-2-3-14(11-15)20-18(22)17-6-5-16(12-19)23-17;;/h2-4,11,13,16-17H,5-10,12,19H2,1H3,(H,20,22);2*1H/t16-,17+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 390.36 g/mol, XLogP of 3.21, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120800987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).