(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride

C18H26BrClN2O3 — CID 120788855

IUPAC(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCC2(c3cccc(Br)c3)CCOCC2)O1
InChIInChI=1S/C18H25BrN2O3.ClH/c19-14-3-1-2-13(10-14)18(6-8-23-9-7-18)12-21-17(22)16-5-4-15(11-20)24-16;/h1-3,10,15-16H,4-9,11-12,20H2,(H,21,22);1H/t15-,16+;/m1./s1
InChIKeyIKCQDBJOPWTXTJ-RCPFAERMSA-N
MW433.77 g/mol
LogP2.54
Rot. Bonds5

About (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride

(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride (PubChem CID 120788855) has the molecular formula C18H26BrClN2O3 and a molecular weight of 433.77 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
PubChem CID120788855
Molecular FormulaC18H26BrClN2O3
Molecular Weight433.77 g/mol
Exact Mass432.08
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride
SMILESCl.NC[C@H]1CC[C@@H](C(=O)NCC2(c3cccc(Br)c3)CCOCC2)O1
InChIInChI=1S/C18H25BrN2O3.ClH/c19-14-3-1-2-13(10-14)18(6-8-23-9-7-18)12-21-17(22)16-5-4-15(11-20)24-16;/h1-3,10,15-16H,4-9,11-12,20H2,(H,21,22);1H/t15-,16+;/m1./s1
InChIKeyIKCQDBJOPWTXTJ-RCPFAERMSA-N
XLogP2.54
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.77
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[(1-phenylcyclopropyl)methyl]oxolane-2-carboxamide;hydrochloride
CID 120785201
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]cyclobutanecarboxamide
CID 47060857
(2S,5R)-5-(aminomethyl)-N-[[1-(3-methylphenyl)cyclohexyl]methyl]oxolane-2-carboxamide
CID 120788388
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]pyrrolidine-3-carboxamide;hydrochloride
CID 119738816
(2S,5R)-5-(aminomethyl)-N-[1-(3-bromophenyl)cyclobutyl]oxolane-2-carboxamide
CID 120789412
(2S,5R)-5-(aminomethyl)-N-[2-[(3-bromobenzoyl)amino]ethyl]oxolane-2-carboxamide
CID 120791324
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]morpholine-3-carboxamide
CID 119738787
(2R)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]propanamide
CID 119297793
(2S,5R)-5-(aminomethyl)-N-[[1-(4-fluorophenyl)cyclohexyl]methyl]oxolane-2-carboxamide;hydrochloride
CID 120789787
N-[[1-(3-bromophenyl)cyclopropyl]methyl]morpholine-3-carboxamide;hydrochloride
CID 119786264
(2S)-2-amino-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-4-methylpentanamide;hydrochloride
CID 119738820
N-[[4-(3-bromophenyl)oxan-4-yl]methyl]-1-cyclopropylmethanamine
CID 119110407

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride (CID 120788855) is (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride is Cl.NC[C@H]1CC[C@@H](C(=O)NCC2(c3cccc(Br)c3)CCOCC2)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride?
The InChIKey is IKCQDBJOPWTXTJ-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25BrN2O3.ClH/c19-14-3-1-2-13(10-14)18(6-8-23-9-7-18)12-21-17(22)16-5-4-15(11-20)24-16;/h1-3,10,15-16H,4-9,11-12,20H2,(H,21,22);1H/t15-,16+;/m1./s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride?
(2S,5R)-5-(aminomethyl)-N-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride has a molecular weight of 433.77 g/mol, XLogP of 2.54, 5 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-[[4-(3-bromophenyl)oxan-4-yl]methyl]oxolane-2-carboxamide;hydrochloride is sourced from PubChem (CID 120788855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).