tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate

C18H27NO4 — CID 174561807

IUPACtert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CO)CCOCc1cccc(C)c1
InChIInChI=1S/C18H27NO4/c1-13-6-5-7-14(10-13)12-22-9-8-15(11-20)16(19)17(21)23-18(2,3)4/h5-7,10,15,19-20H,8-9,11-12H2,1-4H3/b19-16-
InChIKeyYKSGPSGXTNFTLB-MNDPQUGUSA-N
MW321.42 g/mol
LogP2.87
Rot. Bonds8

About tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate

tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate (PubChem CID 174561807) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate.

Molecular Properties

Compound Nametert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
PubChem CID174561807
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Nametert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate
SMILES[H]/N=C(\C(=O)OC(C)(C)C)C(CO)CCOCc1cccc(C)c1
InChIInChI=1S/C18H27NO4/c1-13-6-5-7-14(10-13)12-22-9-8-15(11-20)16(19)17(21)23-18(2,3)4/h5-7,10,15,19-20H,8-9,11-12H2,1-4H3/b19-16-
InChIKeyYKSGPSGXTNFTLB-MNDPQUGUSA-N
XLogP2.87
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-methanimidoyl-4-[(3-methylphenyl)methoxy]butan-1-ol
CID 174576168
tert-butyl 5-hydroxy-2-imino-3-(methoxymethyl)pentanoate
CID 174645991
1-methyl-3-[(3-methylphenyl)methoxymethyl]benzene
CID 15640186
2-[(3-methylphenyl)methyl]-4-[(2-methylpropan-2-yl)oxy]butanoic acid
CID 112590729
1-(2,2-dimethylpropoxymethyl)-3-methylbenzene
CID 91703784
ethyl N-[(3-methylphenyl)methoxy]carbamate
CID 121006140
(3R)-3-ethyl-4-imino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 174656308
4-(3-methoxypropoxy)-2-[(3-methylphenyl)methyl]butanoic acid
CID 103181432
(2S)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-(3-methylphenyl)propanoic acid
CID 25417717
tert-butyl 2-methyl-4-(3-methylphenyl)-3-oxobutanoate
CID 66337976
1-(hexoxymethyl)-3-methylbenzene
CID 91805813
(3-methylphenyl)methyl 2-(methylamino)propanoate
CID 145274403

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate?
The IUPAC name of tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate (CID 174561807) is tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate.
What is the SMILES notation for tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate?
The canonical SMILES for tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate is [H]/N=C(\C(=O)OC(C)(C)C)C(CO)CCOCc1cccc(C)c1.
What is the InChIKey of tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate?
The InChIKey is YKSGPSGXTNFTLB-MNDPQUGUSA-N. The full InChI is InChI=1S/C18H27NO4/c1-13-6-5-7-14(10-13)12-22-9-8-15(11-20)16(19)17(21)23-18(2,3)4/h5-7,10,15,19-20H,8-9,11-12H2,1-4H3/b19-16-.
What are the key properties of tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate?
tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate has a molecular weight of 321.42 g/mol, XLogP of 2.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(hydroxymethyl)-2-imino-5-[(3-methylphenyl)methoxy]pentanoate is sourced from PubChem (CID 174561807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).