1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate

C18H25NO4 — CID 174487732

IUPAC1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate
SMILESCC1(CC(C)(C(=O)ON)C(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C18H25NO4/c1-17(10-6-7-11-17)13-18(2,16(21)23-19)15(20)22-12-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,19H2,1-2H3
InChIKeyPNTNFIMBLQWQBJ-UHFFFAOYSA-N
MW319.40 g/mol
LogP3.12
Rot. Bonds6

About 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate

1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate (PubChem CID 174487732) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate.

Molecular Properties

Compound Name1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate
PubChem CID174487732
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate
SMILESCC1(CC(C)(C(=O)ON)C(=O)OCc2ccccc2)CCCC1
InChIInChI=1S/C18H25NO4/c1-17(10-6-7-11-17)13-18(2,16(21)23-19)15(20)22-12-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,19H2,1-2H3
InChIKeyPNTNFIMBLQWQBJ-UHFFFAOYSA-N
XLogP3.12
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2R)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394033
benzyl (2S)-2-methyl-3-(1-methylcyclohexyl)propanoate
CID 122394034
benzyl 2-amino-2-hydroxypropanoate
CID 67630480
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
1-O-benzyl 2-O-methyl 2-methylpiperidine-1,2-dicarboxylate
CID 25194780
benzyl (2S)-2-amino-2-methylbutanoate
CID 15660566
benzyl 2-amino-2-phenylpropanoate
CID 54322564
benzyl 2-tert-butyl-3,3-dimethylbutanoate
CID 130279218
benzyl 3-hydroxy-2,3-dimethyl-2-silylbutanoate
CID 174747331
benzyl 4-amino-2,2-dimethyl-4-oxobutanoate
CID 66875161
benzyl 3-amino-2-iodo-2-methylpropanoate
CID 146339720
benzyl 1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]cyclopentane-1-carboxylate
CID 58560493

Frequently Asked Questions

What is the IUPAC name of 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate?
The IUPAC name of 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate (CID 174487732) is 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate.
What is the SMILES notation for 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate?
The canonical SMILES for 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate is CC1(CC(C)(C(=O)ON)C(=O)OCc2ccccc2)CCCC1.
What is the InChIKey of 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate?
The InChIKey is PNTNFIMBLQWQBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NO4/c1-17(10-6-7-11-17)13-18(2,16(21)23-19)15(20)22-12-14-8-4-3-5-9-14/h3-5,8-9H,6-7,10-13,19H2,1-2H3.
What are the key properties of 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate?
1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate has a molecular weight of 319.40 g/mol, XLogP of 3.12, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-amino 3-O-benzyl 2-methyl-2-[(1-methylcyclopentyl)methyl]propanedioate is sourced from PubChem (CID 174487732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).