tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid

C15H28N2O4 — CID 70871968

IUPACtert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid
SMILESCC(C)NC(=O)C[C@@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)CO1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-13(18)8-12-7-6-11(9-21-12)17(14(19)20)15(3,4)5/h10-12H,6-9H2,1-5H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyFBHKATKAQLOWJW-NEPJUHHUSA-N
MW300.40 g/mol
LogP2.23
Rot. Bonds4

About tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid

tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid (PubChem CID 70871968) has the molecular formula C15H28N2O4 and a molecular weight of 300.40 g/mol. Its IUPAC name is tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid
PubChem CID70871968
Molecular FormulaC15H28N2O4
Molecular Weight300.40 g/mol
Exact Mass300.20
IUPAC Nametert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid
SMILESCC(C)NC(=O)C[C@@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)CO1
InChIInChI=1S/C15H28N2O4/c1-10(2)16-13(18)8-12-7-6-11(9-21-12)17(14(19)20)15(3,4)5/h10-12H,6-9H2,1-5H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1
InChIKeyFBHKATKAQLOWJW-NEPJUHHUSA-N
XLogP2.23
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl-[4-(dicyclopropylamino)cyclohexyl]carbamic acid
CID 67126555
ethyl N-[(3R,6S)-6-(aminomethyl)oxan-3-yl]-N-tert-butylcarbamate
CID 170549425
3-[cyclopropyl(methylsulfonyl)amino]-N-propan-2-ylpropanamide
CID 113136242
tert-butyl-[(1R,3S)-3-fluorocyclopentyl]carbamic acid
CID 166789898
(3-aminocyclopentyl)-tert-butylcarbamic acid
CID 67110665
2-[(4-hydroxycyclohexyl)-methylamino]-N-propan-2-ylacetamide
CID 114762510
tert-butyl (2S)-3-methyl-2-[[2-(oxolan-2-yl)acetyl]amino]butanoate
CID 80706794
(2S,3S)-3-methyl-2-[[2-(oxolan-2-yl)acetyl]amino]pentanoic acid
CID 65157376
N-(1-amino-1-hydroxyiminopropan-2-yl)-2-(oxolan-2-yl)acetamide
CID 77057681
[(1R,3S)-3-aminocyclohexyl]-tert-butylcarbamic acid
CID 67070328
5-[[[2-oxo-2-(propan-2-ylamino)ethyl]amino]methyl]oxolane-2-carboxylic acid
CID 103239200
N-tert-butyl-N-cyclopropyl-2-methylpropanamide
CID 153456658

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid (CID 70871968) is tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid is CC(C)NC(=O)C[C@@H]1CC[C@@H](N(C(=O)O)C(C)(C)C)CO1.
What is the InChIKey of tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid?
The InChIKey is FBHKATKAQLOWJW-NEPJUHHUSA-N. The full InChI is InChI=1S/C15H28N2O4/c1-10(2)16-13(18)8-12-7-6-11(9-21-12)17(14(19)20)15(3,4)5/h10-12H,6-9H2,1-5H3,(H,16,18)(H,19,20)/t11-,12+/m1/s1.
What are the key properties of tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid?
tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid has a molecular weight of 300.40 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,6S)-6-[2-oxo-2-(propan-2-ylamino)ethyl]oxan-3-yl]carbamic acid is sourced from PubChem (CID 70871968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).