ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate

C9H16N2O4 — CID 99634055

IUPACethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@]1(C)CCCO1
InChIInChI=1S/C9H16N2O4/c1-3-14-8(13)11-10-7(12)9(2)5-4-6-15-9/h3-6H2,1-2H3,(H,10,12)(H,11,13)/t9-/m0/s1
InChIKeyLONZDDDSGLLXRO-VIFPVBQESA-N
MW216.24 g/mol
LogP0.33
Rot. Bonds2

About ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate

ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate (PubChem CID 99634055) has the molecular formula C9H16N2O4 and a molecular weight of 216.24 g/mol. Its IUPAC name is ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate
PubChem CID99634055
Molecular FormulaC9H16N2O4
Molecular Weight216.24 g/mol
Exact Mass216.11
IUPAC Nameethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate
SMILESCCOC(=O)NNC(=O)[C@]1(C)CCCO1
InChIInChI=1S/C9H16N2O4/c1-3-14-8(13)11-10-7(12)9(2)5-4-6-15-9/h3-6H2,1-2H3,(H,10,12)(H,11,13)/t9-/m0/s1
InChIKeyLONZDDDSGLLXRO-VIFPVBQESA-N
XLogP0.33
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 50.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate?
The IUPAC name of ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate (CID 99634055) is ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate.
What is the SMILES notation for ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate?
The canonical SMILES for ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate is CCOC(=O)NNC(=O)[C@]1(C)CCCO1.
What is the InChIKey of ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate?
The InChIKey is LONZDDDSGLLXRO-VIFPVBQESA-N. The full InChI is InChI=1S/C9H16N2O4/c1-3-14-8(13)11-10-7(12)9(2)5-4-6-15-9/h3-6H2,1-2H3,(H,10,12)(H,11,13)/t9-/m0/s1.
What are the key properties of ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate?
ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate has a molecular weight of 216.24 g/mol, XLogP of 0.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[[(2S)-2-methyloxolane-2-carbonyl]amino]carbamate is sourced from PubChem (CID 99634055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).