ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate

C12H23NO4 — CID 6424721

IUPACethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESCCCOC(=O)NC(C(=O)OCC)C(C)CC
InChIInChI=1S/C12H23NO4/c1-5-8-17-12(15)13-10(9(4)6-2)11(14)16-7-3/h9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyAABZWKLXXBIGRF-UHFFFAOYSA-N
MW245.32 g/mol
LogP2.10
Rot. Bonds7

About ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate

ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate (PubChem CID 6424721) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
PubChem CID6424721
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
SMILESCCCOC(=O)NC(C(=O)OCC)C(C)CC
InChIInChI=1S/C12H23NO4/c1-5-8-17-12(15)13-10(9(4)6-2)11(14)16-7-3/h9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyAABZWKLXXBIGRF-UHFFFAOYSA-N
XLogP2.10
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
propyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424364
propyl (2S,3S)-2-(carbamoylamino)-3-methylpentanoate
CID 97170653
undec-10-enyl (2S)-3-methyl-2-(propoxycarbonylamino)pentanoate
CID 20837345
propyl 2-[[3-methyl-2-(propoxycarbonylamino)pentanoyl]amino]acetate
CID 91726073
methyl 2-(2-hydroxyethoxycarbonylamino)-3-methylpentanoate
CID 79345601
dodecyl 2-(2-methoxyethoxycarbonylamino)-3-methylpentanoate
CID 91730145
heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
octyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837054
hexyl (2S)-2-(methoxycarbonylamino)-3-methylpentanoate
CID 20837053
propyl N-(dihydroxymethyl)carbamate
CID 174469306

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The IUPAC name of ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate (CID 6424721) is ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate.
What is the SMILES notation for ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The canonical SMILES for ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate is CCCOC(=O)NC(C(=O)OCC)C(C)CC.
What is the InChIKey of ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
The InChIKey is AABZWKLXXBIGRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-8-17-12(15)13-10(9(4)6-2)11(14)16-7-3/h9-10H,5-8H2,1-4H3,(H,13,15).
What are the key properties of ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate?
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate has a molecular weight of 245.32 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate is sourced from PubChem (CID 6424721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).