propyl 3-methyl-2-(propoxycarbonylamino)butanoate

C12H23NO4 — CID 6424364

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

About propyl 3-methyl-2-(propoxycarbonylamino)butanoate

propyl 3-methyl-2-(propoxycarbonylamino)butanoate (PubChem CID 6424364) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is propyl 3-methyl-2-(propoxycarbonylamino)butanoate.

Molecular Properties

Compound Namepropyl 3-methyl-2-(propoxycarbonylamino)butanoate
PubChem CID6424364
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Namepropyl 3-methyl-2-(propoxycarbonylamino)butanoate
SMILESCCCOC(=O)NC(C(=O)OCCC)C(C)C
InChIInChI=1S/C12H23NO4/c1-5-7-16-11(14)10(9(3)4)13-12(15)17-8-6-2/h9-10H,5-8H2,1-4H3,(H,13,15)
InChIKeyOOTRXBPWALPUFI-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

heptyl 3-methyl-2-(propoxycarbonylamino)butanoate
CID 6424369
decyl (2S)-3-methyl-2-(propoxycarbonylamino)butanoate
CID 20837206
hexyl (2S)-2-(butoxycarbonylamino)-3-methylbutanoate
CID 20837340
ethyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424721
butyl (2S)-2-(methoxycarbonylamino)-3-methylbutanoate
CID 131967474
dodecyl 3-methyl-2-(propoxycarbonylamino)pentanoate
CID 6424684
propyl 3,3-dimethyl-2-(propoxycarbonylamino)butanoate
CID 91702788
propyl N-(dihydroxymethyl)carbamate
CID 174469306
hexadecyl 3-methyl-2-(prop-2-enoxycarbonylamino)butanoate
CID 91722408
ethyl N-[(3S)-2,5-dimethyl-4-oxohexan-3-yl]carbamate
CID 59090885
dodecyl 3-methyl-2-(prop-2-ynoxycarbonylamino)butanoate
CID 91721604
ethyl 2-[2-(ethoxycarbonylamino)propanoylamino]-3-methylbutanoate
CID 91709592

Frequently Asked Questions

What is the IUPAC name of propyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The IUPAC name of propyl 3-methyl-2-(propoxycarbonylamino)butanoate (CID 6424364) is propyl 3-methyl-2-(propoxycarbonylamino)butanoate.
What is the SMILES notation for propyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The canonical SMILES for propyl 3-methyl-2-(propoxycarbonylamino)butanoate is CCCOC(=O)NC(C(=O)OCCC)C(C)C.
What is the InChIKey of propyl 3-methyl-2-(propoxycarbonylamino)butanoate?
The InChIKey is OOTRXBPWALPUFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-7-16-11(14)10(9(3)4)13-12(15)17-8-6-2/h9-10H,5-8H2,1-4H3,(H,13,15).
What are the key properties of propyl 3-methyl-2-(propoxycarbonylamino)butanoate?
propyl 3-methyl-2-(propoxycarbonylamino)butanoate 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 propyl 3-methyl-2-(propoxycarbonylamino)butanoate is sourced from PubChem (CID 6424364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).