tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate

C13H21NO4 — CID 11391187

IUPACtert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate
SMILESC=C(C)[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C13H21NO4/c1-7(2)10-8(3)9(11(15)17-10)14-12(16)18-13(4,5)6/h8-10H,1H2,2-6H3,(H,14,16)/t8-,9-,10+/m0/s1
InChIKeyLUFAQBAHDBUUOA-LPEHRKFASA-N
MW255.31 g/mol
LogP2.02
Rot. Bonds2

About tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate

tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate (PubChem CID 11391187) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate
PubChem CID11391187
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Nametert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate
SMILESC=C(C)[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C
InChIInChI=1S/C13H21NO4/c1-7(2)10-8(3)9(11(15)17-10)14-12(16)18-13(4,5)6/h8-10H,1H2,2-6H3,(H,14,16)/t8-,9-,10+/m0/s1
InChIKeyLUFAQBAHDBUUOA-LPEHRKFASA-N
XLogP2.02
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate with MolForge

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Related Compounds

methyl (2S,4S)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10612170
methyl (2S,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10730824
tert-butyl N-[(3R,4R,5R)-5-ethyl-4-methyl-2-oxooxolan-3-yl]carbamate
CID 130904082
tert-butyl N-[1-[(3R,5S)-5-ethenyl-2-oxooxolan-3-yl]prop-2-enyl]carbamate
CID 162414012
tert-butyl N-[(2S,3R,4R)-2-ethenyl-5-oxo-4-prop-2-enyloxolan-3-yl]carbamate
CID 162414298
[(3S)-6-methylhepta-1,6-dien-3-yl] (2S)-2-(ethoxycarbonylamino)-4-methylpentanoate
CID 10614969
methyl (2R,4R)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 60125855
methyl (2R,4S)-4,5-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 60125884
Methyl 2-(butoxycarbonylamino)-4,5-dimethylhex-5-enoate
CID 87886809
prop-2-enyl N-[(3S)-5-oxo-2-propan-2-yloxolan-3-yl]carbamate
CID 89169242
Methyl 2-(2-methylidenecyclopentyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate
CID 89761466
ethyl (2S)-4-methyl-2-[(4R)-2-oxo-1,3-oxazolidin-4-yl]pent-4-enoate
CID 176319402

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate (CID 11391187) is tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate is C=C(C)[C@H]1OC(=O)[C@@H](NC(=O)OC(C)(C)C)[C@@H]1C.
What is the InChIKey of tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate?
The InChIKey is LUFAQBAHDBUUOA-LPEHRKFASA-N. The full InChI is InChI=1S/C13H21NO4/c1-7(2)10-8(3)9(11(15)17-10)14-12(16)18-13(4,5)6/h8-10H,1H2,2-6H3,(H,14,16)/t8-,9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate?
tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate has a molecular weight of 255.31 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4S,5S)-4-methyl-2-oxo-5-prop-1-en-2-yloxolan-3-yl]carbamate is sourced from PubChem (CID 11391187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).