tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate

C18H28N2O5 — CID 146278733

IUPACtert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(21)19-9-8-14(12-19)20(22)11-13-6-7-15(23-4)10-16(13)24-5/h6-7,10,14,22H,8-9,11-12H2,1-5H3/t14-/m0/s1
InChIKeyXQLBXUCMXRBNBW-AWEZNQCLSA-N
MW352.43 g/mol
LogP2.90
Rot. Bonds5

About tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate (PubChem CID 146278733) has the molecular formula C18H28N2O5 and a molecular weight of 352.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
PubChem CID146278733
Molecular FormulaC18H28N2O5
Molecular Weight352.43 g/mol
Exact Mass352.20
IUPAC Nametert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate
SMILESCOc1ccc(CN(O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(OC)c1
InChIInChI=1S/C18H28N2O5/c1-18(2,3)25-17(21)19-9-8-14(12-19)20(22)11-13-6-7-15(23-4)10-16(13)24-5/h6-7,10,14,22H,8-9,11-12H2,1-5H3/t14-/m0/s1
InChIKeyXQLBXUCMXRBNBW-AWEZNQCLSA-N
XLogP2.90
TPSA71.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-methoxy-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxyphenyl]acetic acid
CID 18914169
tert-butyl 3-[(6-methoxyquinolin-3-yl)-methylamino]pyrrolidine-1-carboxylate
CID 175300918
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]-3-pyridinyl]-methylamino]piperidine-1-carboxylate
CID 67276766
tert-butyl 2-[(2,4-dimethoxyphenyl)methyl]-4-oxo-1,3,6,7,9,9a-hexahydropyrazino[1,2-a]pyrazine-8-carboxylate
CID 170567046
tert-butyl 3-(2-chloro-5-methoxyphenyl)pyrrolidine-1-carboxylate
CID 169498413
tert-butyl 4-[[4-[bis[(2,4-dimethoxyphenyl)methyl]amino]-2-[(2S)-pentan-2-yl]oxyimidazo[2,1-f][1,2,4]triazin-7-yl]-hydroxymethyl]piperidine-1-carboxylate
CID 155777724
tert-butyl 3-[(2,5-dimethoxyphenyl)methylamino]azetidine-1-carboxylate
CID 103740758
tert-butyl 4-[[[2-[N-[(2,4-dimethoxyphenyl)methyl]-2-(trifluoromethyl)anilino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135148
tert-butyl 3-[(3-amino-4-methoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 166174101
tert-butyl 4-[[[2-[(2,4-dimethoxyphenyl)methyl-(furan-3-yl)amino]-3-(4-methoxyphenyl)-3-oxopropanoyl]amino]methyl]piperidine-1-carboxylate
CID 22135042
tert-butyl 3-(3-methoxy-4-methylphenyl)pyrrolidine-1-carboxylate
CID 169494828
tert-butyl (3S)-3-[methyl-[(2-methylphenyl)methyl]amino]pyrrolidine-1-carboxylate
CID 59891400

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate (CID 146278733) is tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate is COc1ccc(CN(O)[C@H]2CCN(C(=O)OC(C)(C)C)C2)c(OC)c1.
What is the InChIKey of tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate?
The InChIKey is XQLBXUCMXRBNBW-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H28N2O5/c1-18(2,3)25-17(21)19-9-8-14(12-19)20(22)11-13-6-7-15(23-4)10-16(13)24-5/h6-7,10,14,22H,8-9,11-12H2,1-5H3/t14-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate has a molecular weight of 352.43 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2,4-dimethoxyphenyl)methyl-hydroxyamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 146278733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).