tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate

C12H21NO4 — CID 98010403

IUPACtert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)[C@H]1CCCOC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-10(7-14)9-5-4-6-16-8-9/h7,9-10H,4-6,8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyIJUYVKUHLQUYRE-VHSXEESVSA-N
MW243.30 g/mol
LogP1.51
Rot. Bonds3

About tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate

tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate (PubChem CID 98010403) has the molecular formula C12H21NO4 and a molecular weight of 243.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
PubChem CID98010403
Molecular FormulaC12H21NO4
Molecular Weight243.30 g/mol
Exact Mass243.15
IUPAC Nametert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H](C=O)[C@H]1CCCOC1
InChIInChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-10(7-14)9-5-4-6-16-8-9/h7,9-10H,4-6,8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1
InChIKeyIJUYVKUHLQUYRE-VHSXEESVSA-N
XLogP1.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(1R)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate
CID 98010402
tert-butyl N-[(1S)-1-cyclobutyl-2-oxoethyl]carbamate
CID 137364869
tert-butyl N-(oxan-3-yl)carbamate
CID 63789746
ethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(oxan-3-yl)acetate
CID 71479909
tert-butyl N-[3-(oxan-3-ylamino)cyclobutyl]carbamate
CID 80562358
(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4S)-oxepan-4-yl]acetic acid
CID 129322931
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(oxan-3-yl)propanoate
CID 169233574
tert-butyl (Z)-4-cyclopentyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 175389662
tert-butyl N-[[1-[amino(oxan-3-yl)methyl]cyclopropyl]methyl]carbamate
CID 115052180
(2R)-2-(methoxycarbonylamino)-2-(oxan-3-yl)acetic acid
CID 67007770
tert-butyl N-[(3S,4R)-4-formyloxan-3-yl]carbamate
CID 59094980
methyl 4-cyclohexyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoate
CID 67023505

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate (CID 98010403) is tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate is CC(C)(C)OC(=O)N[C@H](C=O)[C@H]1CCCOC1.
What is the InChIKey of tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate?
The InChIKey is IJUYVKUHLQUYRE-VHSXEESVSA-N. The full InChI is InChI=1S/C12H21NO4/c1-12(2,3)17-11(15)13-10(7-14)9-5-4-6-16-8-9/h7,9-10H,4-6,8H2,1-3H3,(H,13,15)/t9-,10+/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate?
tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 243.30 g/mol, XLogP of 1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[(3R)-oxan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 98010403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).