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

C18H25NO4 — CID 174487728

IUPAC3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate
SMILESCOC(=O)[C@@H](C[C@H]1CC[C@@](C)(N)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(19)9-8-14(11-18)10-15(16(20)22-2)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,19H2,1-2H3/t14-,15-,18-/m1/s1
InChIKeyFDWPADNOTPZFIO-IIDMSEBBSA-N
MW319.40 g/mol
LogP2.43
Rot. Bonds6

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

3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate (PubChem CID 174487728) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate.

Molecular Properties

Compound Name3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate
PubChem CID174487728
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate
SMILESCOC(=O)[C@@H](C[C@H]1CC[C@@](C)(N)C1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H25NO4/c1-18(19)9-8-14(11-18)10-15(16(20)22-2)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,19H2,1-2H3/t14-,15-,18-/m1/s1
InChIKeyFDWPADNOTPZFIO-IIDMSEBBSA-N
XLogP2.43
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 ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-O-benzyl 1-O-methyl (2R)-2-benzylpropanedioate
CID 129391005
benzyl N-(4-amino-4-methylcyclohexyl)carbamate
CID 168763188
benzyl (2S)-3-cyclopropyl-2-methylpropanoate
CID 126562545
benzyl 3-[(3,3-dimethylcyclopentyl)amino]-2-methylpropanoate
CID 106484199
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040
methyl 1-amino-3-(phenylmethoxycarbonylaminomethyl)cyclohexane-1-carboxylate
CID 117272482
benzyl (2S)-2-cyclopropylpropanoate
CID 59779045
3-O-benzyl 1-O-methyl 2-aminopropanedioate;hydrochloride
CID 14861668
methyl (2R)-3-cyclopentyloxy-2-(phenylmethoxycarbonylamino)propanoate
CID 169233072
1-O,1-O-dibenzyl 4-O-methyl (E)-but-3-ene-1,1,4-tricarboxylate
CID 164679144
benzyl (2S)-2-[[(3R)-3-amino-4-cyclohexyl-2-hydroxybutanoyl]amino]propanoate
CID 10155562
methyl 3,3-dicyclopropyl-2-(phenylmethoxycarbonylamino)propanoate
CID 168869008

Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate?
The IUPAC name of 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate (CID 174487728) is 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate.
What is the SMILES notation for 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate?
The canonical SMILES for 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate is COC(=O)[C@@H](C[C@H]1CC[C@@](C)(N)C1)C(=O)OCc1ccccc1.
What is the InChIKey of 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate?
The InChIKey is FDWPADNOTPZFIO-IIDMSEBBSA-N. The full InChI is InChI=1S/C18H25NO4/c1-18(19)9-8-14(11-18)10-15(16(20)22-2)17(21)23-12-13-6-4-3-5-7-13/h3-7,14-15H,8-12,19H2,1-2H3/t14-,15-,18-/m1/s1.
What are the key properties of 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate?
3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate has a molecular weight of 319.40 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 1-O-methyl (2R)-2-[[(1R,3R)-3-amino-3-methylcyclopentyl]methyl]propanedioate is sourced from PubChem (CID 174487728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).