4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate

C14H25NO4 — CID 66586456

IUPAC4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-12(16)9-11(13(17)18-4)15-10-7-5-6-8-10/h10-11,15H,5-9H2,1-4H3
InChIKeyHWJRGSBTVDMYBC-UHFFFAOYSA-N
MW271.36 g/mol
LogP1.79
Rot. Bonds5

About 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate

4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate (PubChem CID 66586456) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
PubChem CID66586456
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate
SMILESCOC(=O)C(CC(=O)OC(C)(C)C)NC1CCCC1
InChIInChI=1S/C14H25NO4/c1-14(2,3)19-12(16)9-11(13(17)18-4)15-10-7-5-6-8-10/h10-11,15H,5-9H2,1-4H3
InChIKeyHWJRGSBTVDMYBC-UHFFFAOYSA-N
XLogP1.79
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-O-tert-butyl 1-O-methyl (2R)-2-(cyclopentylamino)butanedioate
CID 66586454
tert-butyl (3R)-3-(cyclohexylamino)butanoate
CID 157049067
tert-butyl (3S)-4-(cyclopentylamino)-3-methyl-4-oxobutanoate;sulfur trioxide
CID 162157432
methyl 3-(cyclopentylamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 171680870
methyl 2-(cyclopropylamino)-4-methoxy-4-methylpentanoate
CID 106675932
methyl 2-(cyclopropylamino)-4-[(2-methylpropan-2-yl)oxy]butanoate
CID 63041148
tert-butyl (3S)-3-[[(1S)-1-cyclohexyl-2-methoxy-2-oxoethyl]carbamoyl]-4,4-dimethylpentanoate
CID 59137222
2-(cyclopentylamino)-4-methoxy-4-methylpentanoic acid
CID 106675996
methyl 2-(cyclopentylamino)nonanoate
CID 54894298
(2R)-2-(cyclohexylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxopentanoic acid
CID 68551435
[1-methoxy-4-[(2-methylpropan-2-yl)oxy]-1,4-dioxobutan-2-yl]phosphanium
CID 123691775
N-cyclohexylcyclohexanamine;(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-(prop-2-enoxycarbonylamino)butanoic acid
CID 139209028

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate (CID 66586456) is 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate is COC(=O)C(CC(=O)OC(C)(C)C)NC1CCCC1.
What is the InChIKey of 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate?
The InChIKey is HWJRGSBTVDMYBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-14(2,3)19-12(16)9-11(13(17)18-4)15-10-7-5-6-8-10/h10-11,15H,5-9H2,1-4H3.
What are the key properties of 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate?
4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate has a molecular weight of 271.36 g/mol, XLogP of 1.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-methyl 2-(cyclopentylamino)butanedioate is sourced from PubChem (CID 66586456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).