2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate

C13H27NO3 — CID 91200666

IUPAC2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate
SMILESCCCN(O)CCCC(C)C(=O)OCC(C)C
InChIInChI=1S/C13H27NO3/c1-5-8-14(16)9-6-7-12(4)13(15)17-10-11(2)3/h11-12,16H,5-10H2,1-4H3
InChIKeyKFBHIIXNFBJUCK-UHFFFAOYSA-N
MW245.36 g/mol
LogP2.70
Rot. Bonds9

About 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate

2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate (PubChem CID 91200666) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate.

Molecular Properties

Compound Name2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate
PubChem CID91200666
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate
SMILESCCCN(O)CCCC(C)C(=O)OCC(C)C
InChIInChI=1S/C13H27NO3/c1-5-8-14(16)9-6-7-12(4)13(15)17-10-11(2)3/h11-12,16H,5-10H2,1-4H3
InChIKeyKFBHIIXNFBJUCK-UHFFFAOYSA-N
XLogP2.70
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl hexanoate;2-methylpropyl 2-methylpentanoate
CID 87594188
ethyl 2-methylhexanoate
CID 12714009
bis(2-methylpropyl) 2-butylpropanedioate
CID 141396067
2-methylpropyl 3-hydroxy-2-methylpropanoate
CID 14114444
2-methylpropyl 2-sulfanylpentanoate
CID 87341273
propyl 2-methylhexanoate
CID 15464658
2-methylpropyl (2S)-2-ethylhexanoate
CID 40565508
2-methylpropyl 2,5-dimethylhex-5-enoate
CID 162502138
2,3-bis(2-methyltricosanoyloxy)propyl 2-methyltricosanoate
CID 23526471
2-(2-methylpropoxy)propyl 2-methylbutanoate
CID 174484897
ethyl 2-methyl-5-oxopentanoate
CID 57121376
sulfanylmethyl 2-methylhexanoate
CID 90235520

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate?
The IUPAC name of 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate (CID 91200666) is 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate.
What is the SMILES notation for 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate?
The canonical SMILES for 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate is CCCN(O)CCCC(C)C(=O)OCC(C)C.
What is the InChIKey of 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate?
The InChIKey is KFBHIIXNFBJUCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO3/c1-5-8-14(16)9-6-7-12(4)13(15)17-10-11(2)3/h11-12,16H,5-10H2,1-4H3.
What are the key properties of 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate?
2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate has a molecular weight of 245.36 g/mol, XLogP of 2.70, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[hydroxy(propyl)amino]-2-methylpentanoate is sourced from PubChem (CID 91200666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).