methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate

C13H25N3O2 — CID 63908493

IUPACmethyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCCN(C)CC1)C1CC1
InChIInChI=1S/C13H25N3O2/c1-15-6-3-7-16(9-8-15)10-13(14,11-4-5-11)12(17)18-2/h11H,3-10,14H2,1-2H3
InChIKeyMPULPGDAYSMBPI-UHFFFAOYSA-N
MW255.36 g/mol
LogP-0.10
Rot. Bonds4

About methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate

methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate (PubChem CID 63908493) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
PubChem CID63908493
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC Namemethyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate
SMILESCOC(=O)C(N)(CN1CCCN(C)CC1)C1CC1
InChIInChI=1S/C13H25N3O2/c1-15-6-3-7-16(9-8-15)10-13(14,11-4-5-11)12(17)18-2/h11H,3-10,14H2,1-2H3
InChIKeyMPULPGDAYSMBPI-UHFFFAOYSA-N
XLogP-0.10
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907282
methyl 2-amino-2-cyclopropyl-3-(4,4-dimethylazepan-1-yl)propanoate
CID 65282048
methyl 2-amino-2-cyclopropyl-3-(4-methylsulfonylpiperazin-1-yl)propanoate
CID 63927438
ethyl 2-amino-3-(azepan-1-yl)-2-cyclopropylpropanoate
CID 63907466
methyl 2-amino-2-cyclopropyl-3-(3-methoxypyrrolidin-1-yl)propanoate
CID 103538014
methyl 2-amino-2-cyclopropyl-3-[methyl(2-pyrrolidin-1-ylethyl)amino]propanoate
CID 63927657
methyl 2-amino-2-cyclopropyl-3-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propanoate
CID 63925815
methyl 2-amino-2-cyclopropyl-3-[3-(methoxymethyl)pyrrolidin-1-yl]propanoate
CID 64583947
ethyl 2-cyclopropyl-2-(ethylamino)-3-(4-methylpiperazin-1-yl)propanoate
CID 63907855
2-cyclopropyl-3-(4-methylpiperazin-1-yl)-2-(propan-2-ylamino)propanamide
CID 63908270
ethyl 2-amino-2-cyclopropyl-3-(1,4-oxazepan-4-yl)propanoate
CID 63927435
2-amino-3-(4-tert-butylpiperazin-1-yl)-2-cyclopropylpropanoic acid
CID 63909663

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The IUPAC name of methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate (CID 63908493) is methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate.
What is the SMILES notation for methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The canonical SMILES for methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate is COC(=O)C(N)(CN1CCCN(C)CC1)C1CC1.
What is the InChIKey of methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate?
The InChIKey is MPULPGDAYSMBPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-15-6-3-7-16(9-8-15)10-13(14,11-4-5-11)12(17)18-2/h11H,3-10,14H2,1-2H3.
What are the key properties of methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate?
methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate has a molecular weight of 255.36 g/mol, XLogP of -0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-cyclopropyl-3-(4-methyl-1,4-diazepan-1-yl)propanoate is sourced from PubChem (CID 63908493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).