(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride

C17H27Cl2N3O3 — CID 120799629

IUPAC(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCOc1cccc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1.Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-22-14-4-2-3-13(9-14)20-8-7-12(11-20)19-17(21)16-6-5-15(10-18)23-16;;/h2-4,9,12,15-16H,5-8,10-11,18H2,1H3,(H,19,21);2*1H/t12?,15-,16+;;/m1../s1
InChIKeyNITXATBLQGBMAC-KVQGMOPTSA-N
MW392.33 g/mol
LogP1.74
Rot. Bonds5

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

(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride (PubChem CID 120799629) has the molecular formula C17H27Cl2N3O3 and a molecular weight of 392.33 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
PubChem CID120799629
Molecular FormulaC17H27Cl2N3O3
Molecular Weight392.33 g/mol
Exact Mass391.14
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride
SMILESCOc1cccc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1.Cl.Cl
InChIInChI=1S/C17H25N3O3.2ClH/c1-22-14-4-2-3-13(9-14)20-8-7-12(11-20)19-17(21)16-6-5-15(10-18)23-16;;/h2-4,9,12,15-16H,5-8,10-11,18H2,1H3,(H,19,21);2*1H/t12?,15-,16+;;/m1../s1
InChIKeyNITXATBLQGBMAC-KVQGMOPTSA-N
XLogP1.74
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.33
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120801472
2-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]acetamide
CID 119884236
4-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxane-4-carboxamide
CID 120940743
N-[(3R)-1-(3-methoxyphenyl)piperidin-3-yl]cyclopropanecarboxamide
CID 53318242
(2S,5R)-5-(aminomethyl)-N-[1-(3-chloro-2-pyridinyl)pyrrolidin-3-yl]oxolane-2-carboxamide
CID 120801200
N-cyclobutyl-4-(3-methoxyphenyl)morpholine-2-carboxamide
CID 110254136
2-[[1-(3-methoxyphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004204
(2S,5R)-5-(aminomethyl)-N-[3-(4-methylpiperidin-1-yl)phenyl]oxolane-2-carboxamide;dihydrochloride
CID 120800987
(2S,5R)-5-(aminomethyl)-N-[[4-(3-methoxyphenyl)phenyl]methyl]oxolane-2-carboxamide
CID 120794968
3-amino-N-[1-(3-methoxyphenyl)piperidin-3-yl]cyclopentane-1-carboxamide
CID 119884210
(2S,5R)-5-(aminomethyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]oxolane-2-carboxamide
CID 120796996
(5R)-5-(aminomethyl)-3-(3-methoxyphenyl)-1,3-oxazolidin-2-one
CID 42281783

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride (CID 120799629) is (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride is COc1cccc(N2CCC(NC(=O)[C@@H]3CC[C@H](CN)O3)C2)c1.Cl.Cl.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride?
The InChIKey is NITXATBLQGBMAC-KVQGMOPTSA-N. The full InChI is InChI=1S/C17H25N3O3.2ClH/c1-22-14-4-2-3-13(9-14)20-8-7-12(11-20)19-17(21)16-6-5-15(10-18)23-16;;/h2-4,9,12,15-16H,5-8,10-11,18H2,1H3,(H,19,21);2*1H/t12?,15-,16+;;/m1../s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride?
(2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride has a molecular weight of 392.33 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[1-(3-methoxyphenyl)pyrrolidin-3-yl]oxolane-2-carboxamide;dihydrochloride is sourced from PubChem (CID 120799629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).