tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate

C15H25NO5 — CID 172689609

IUPACtert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C[C@@H]([C@H]1CCOC1)[C@]1(C)CO1
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-12(17)7-11(15(4)9-20-15)10-5-6-19-8-10/h10-11H,5-9H2,1-4H3,(H,16,17,18)/t10-,11-,15-/m0/s1
InChIKeyBMPKDTQOLVIOHJ-PGUXBMHVSA-N
MW299.37 g/mol
LogP1.87
Rot. Bonds4

About tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate

tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate (PubChem CID 172689609) has the molecular formula C15H25NO5 and a molecular weight of 299.37 g/mol. Its IUPAC name is tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate
PubChem CID172689609
Molecular FormulaC15H25NO5
Molecular Weight299.37 g/mol
Exact Mass299.17
IUPAC Nametert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=O)C[C@@H]([C@H]1CCOC1)[C@]1(C)CO1
InChIInChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-12(17)7-11(15(4)9-20-15)10-5-6-19-8-10/h10-11H,5-9H2,1-4H3,(H,16,17,18)/t10-,11-,15-/m0/s1
InChIKeyBMPKDTQOLVIOHJ-PGUXBMHVSA-N
XLogP1.87
TPSA77.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[1-[amino(oxolan-3-yl)methyl]cyclopropyl]methyl]carbamate
CID 115050416
6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxolan-3-yl)hexanoic acid
CID 165486598
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-4-yl)propanoic acid
CID 34178705
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-4-yl)acetate
CID 42614608
tert-butyl 3-[1-(oxolan-3-yl)ethylamino]propanoate
CID 103785966
tert-butyl N-[3-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-3-oxopropyl]carbamate
CID 55603155
tert-butyl 3-[1-(oxolan-3-yl)ethylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 103786394
tert-butyl N-[[1-[amino(oxan-3-yl)methyl]cyclopropyl]methyl]carbamate
CID 115052180
tert-butyl N-[4-[[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]amino]-4-oxobutyl]carbamate
CID 55603240
tert-butyl 4-[1-(oxolan-3-yl)ethylamino]piperidine-1-carboxylate
CID 115677343
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate (CID 172689609) is tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate is CC(C)(C)OC(=O)NC(=O)C[C@@H]([C@H]1CCOC1)[C@]1(C)CO1.
What is the InChIKey of tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate?
The InChIKey is BMPKDTQOLVIOHJ-PGUXBMHVSA-N. The full InChI is InChI=1S/C15H25NO5/c1-14(2,3)21-13(18)16-12(17)7-11(15(4)9-20-15)10-5-6-19-8-10/h10-11H,5-9H2,1-4H3,(H,16,17,18)/t10-,11-,15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate?
tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate has a molecular weight of 299.37 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-3-[(2R)-2-methyloxiran-2-yl]-3-[(3R)-oxolan-3-yl]propanoyl]carbamate is sourced from PubChem (CID 172689609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).