tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate

C12H21NO3 — CID 11572134

IUPACtert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate
SMILESCC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1
InChIInChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyNYRZQQFOVRAHLQ-NXEZZACHSA-N
MW227.30 g/mol
LogP2.24
Rot. Bonds1

About tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate

tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate (PubChem CID 11572134) has the molecular formula C12H21NO3 and a molecular weight of 227.30 g/mol. Its IUPAC name is tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate
PubChem CID11572134
Molecular FormulaC12H21NO3
Molecular Weight227.30 g/mol
Exact Mass227.15
IUPAC Nametert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate
SMILESCC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1
InChIInChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m1/s1
InChIKeyNYRZQQFOVRAHLQ-NXEZZACHSA-N
XLogP2.24
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.30
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4S)-3-methyl-4-(trifluoromethoxy)cyclobut-2-en-1-yl]carbamate
CID 138511267
tert-butyl N-[(1S)-1-[(2S,6S)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]ethyl]carbamate
CID 13696528
tert-butyl N-[(1S)-1-[(2R,6R)-6-methoxy-3,6-dihydro-2H-pyran-2-yl]ethyl]carbamate
CID 13696529
[(Z,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxooct-4-en-3-yl] acetate
CID 134869384
[(Z,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxooct-4-en-3-yl] acetate
CID 134869494
tert-butyl N-[(3R,4R)-4-(2-methylprop-2-enoxy)pent-1-en-3-yl]carbamate
CID 11608554
tert-butyl N-[(2R,3R)-2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl]carbamate
CID 59552168
tert-butyl [(2S,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl] carbonate
CID 67878686
tert-butyl [(2R,3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3,6-dihydro-2H-pyran-2-yl] carbonate
CID 67878687
6-ethyl-3a,7a-dihydro-3H-1,3-benzoxazol-2-one
CID 68345615
tert-butyl N-(2,5-dimethyl-6-oxo-2,3-dihydropyran-3-yl)carbamate
CID 72324586
{(5S)-5-[(tert-Butoxycarbonyl)amino]-5,6-dihydro-2H-pyran-2-yl}methyl acetate
CID 86717461

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate (CID 11572134) is tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate is CC1=C[C@@H](NC(=O)OC(C)(C)C)[C@@H](C)OC1.
What is the InChIKey of tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate?
The InChIKey is NYRZQQFOVRAHLQ-NXEZZACHSA-N. The full InChI is InChI=1S/C12H21NO3/c1-8-6-10(9(2)15-7-8)13-11(14)16-12(3,4)5/h6,9-10H,7H2,1-5H3,(H,13,14)/t9-,10-/m1/s1.
What are the key properties of tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate?
tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate has a molecular weight of 227.30 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2R,3R)-2,5-dimethyl-3,6-dihydro-2H-pyran-3-yl]carbamate is sourced from PubChem (CID 11572134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).