tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate

C9H18N2O4 — CID 135156035

IUPACtert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate
SMILESCOC[C@@H](C=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-10-7(5-12)6-14-4/h5,7,10H,6H2,1-4H3,(H,11,13)/t7-/m1/s1
InChIKeyUIYJNWJGOQHWGJ-SSDOTTSWSA-N
MW218.25 g/mol
LogP0.23
Rot. Bonds5

About tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate

tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate (PubChem CID 135156035) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate
PubChem CID135156035
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC Nametert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate
SMILESCOC[C@@H](C=O)NNC(=O)OC(C)(C)C
InChIInChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-10-7(5-12)6-14-4/h5,7,10H,6H2,1-4H3,(H,11,13)/t7-/m1/s1
InChIKeyUIYJNWJGOQHWGJ-SSDOTTSWSA-N
XLogP0.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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tert-butyl N-[(E)-5-amino-1-methoxypent-3-en-2-yl]carbamate
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tert-butyl N-(2-methoxyethylamino)carbamate
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tert-butyl N-[(2S)-1-oxopentan-2-yl]carbamate
CID 10262225
tert-butyl N-[(2R)-2,3-dimethoxypropyl]carbamate
CID 87486747
tert-butyl N-[1-(difluoromethoxy)-3-oxopropan-2-yl]carbamate
CID 174201322
tert-butyl N-(1-aminopropan-2-ylamino)carbamate
CID 107237265
tert-butyl N-(2-methyl-3-oxopropyl)carbamate
CID 19791000
tert-butyl N-(1-butoxypropan-2-ylamino)carbamate
CID 172695076

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate?
The IUPAC name of tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate (CID 135156035) is tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate.
What is the SMILES notation for tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate?
The canonical SMILES for tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate is COC[C@@H](C=O)NNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate?
The InChIKey is UIYJNWJGOQHWGJ-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-9(2,3)15-8(13)11-10-7(5-12)6-14-4/h5,7,10H,6H2,1-4H3,(H,11,13)/t7-/m1/s1.
What are the key properties of tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate?
tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate has a molecular weight of 218.25 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2S)-1-methoxy-3-oxopropan-2-yl]amino]carbamate is sourced from PubChem (CID 135156035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).