(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide

C18H27N3O3 — CID 120801274

IUPAC(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(N2CCOCC2)c1
InChIInChI=1S/C18H27N3O3/c1-13-2-3-14(16(10-13)21-6-8-23-9-7-21)12-20-18(22)17-5-4-15(11-19)24-17/h2-3,10,15,17H,4-9,11-12,19H2,1H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyBOISCRMSUXQVBL-WBVHZDCISA-N
MW333.43 g/mol
LogP0.95
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide (PubChem CID 120801274) has the molecular formula C18H27N3O3 and a molecular weight of 333.43 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
PubChem CID120801274
Molecular FormulaC18H27N3O3
Molecular Weight333.43 g/mol
Exact Mass333.21
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(N2CCOCC2)c1
InChIInChI=1S/C18H27N3O3/c1-13-2-3-14(16(10-13)21-6-8-23-9-7-21)12-20-18(22)17-5-4-15(11-19)24-17/h2-3,10,15,17H,4-9,11-12,19H2,1H3,(H,20,22)/t15-,17+/m1/s1
InChIKeyBOISCRMSUXQVBL-WBVHZDCISA-N
XLogP0.95
TPSA76.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide
CID 120798390
(2S,5R)-5-(aminomethyl)-N-[(2,4-dimethylphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786721
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propan-2-yloxyphenyl)methyl]oxolane-2-carboxamide
CID 120795614
2-amino-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]-2-(oxan-4-yl)acetamide
CID 120801276
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-propoxyphenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120795625
(2S,5R)-5-(aminomethyl)-N-[[4-methyl-2-(2,2,2-trifluoroethoxy)phenyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120795597
4-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxane-4-carboxamide;dihydrochloride
CID 120942564
(2S,5R)-5-(aminomethyl)-N-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]oxolane-2-carboxamide;dihydrochloride
CID 120798775
N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]hydroxylamine
CID 117111098
(2S,5R)-5-(aminomethyl)-N-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]oxolane-2-carboxamide
CID 120799128
(2S,5R)-5-(aminomethyl)-N-[(2,4-difluorophenyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120786007
1-(2-hydroxy-2-methylcyclopentyl)-3-[(4-methyl-2-morpholin-4-ylphenyl)methyl]urea
CID 167747139

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide (CID 120801274) is (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CC[C@H](CN)O2)c(N2CCOCC2)c1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide?
The InChIKey is BOISCRMSUXQVBL-WBVHZDCISA-N. The full InChI is InChI=1S/C18H27N3O3/c1-13-2-3-14(16(10-13)21-6-8-23-9-7-21)12-20-18(22)17-5-4-15(11-19)24-17/h2-3,10,15,17H,4-9,11-12,19H2,1H3,(H,20,22)/t15-,17+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide has a molecular weight of 333.43 g/mol, XLogP of 0.95, 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-[(4-methyl-2-morpholin-4-ylphenyl)methyl]oxolane-2-carboxamide is sourced from PubChem (CID 120801274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).