(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

C16H20N2O3 — CID 10517458

IUPAC(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(N)cc1)OC2=O
InChIInChI=1S/C16H20N2O3/c1-14(2)15(3)8-9-16(14,21-13(15)20)12(19)18-11-6-4-10(17)5-7-11/h4-7H,8-9,17H2,1-3H3,(H,18,19)/t15-,16+/m0/s1
InChIKeyNGCHQOGOMAWLCH-JKSUJKDBSA-N
MW288.35 g/mol
LogP2.33
Rot. Bonds2

About (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide

(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (PubChem CID 10517458) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.

Molecular Properties

Compound Name(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
PubChem CID10517458
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Name(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
SMILESCC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(N)cc1)OC2=O
InChIInChI=1S/C16H20N2O3/c1-14(2)15(3)8-9-16(14,21-13(15)20)12(19)18-11-6-4-10(17)5-7-11/h4-7H,8-9,17H2,1-3H3,(H,18,19)/t15-,16+/m0/s1
InChIKeyNGCHQOGOMAWLCH-JKSUJKDBSA-N
XLogP2.33
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 53263044
(4S)-4,7,7-trimethyl-3-oxo-N-[4-[[4-[[(4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]phenyl]methyl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 176542286
(1R,4R)-N-(4-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6544490
methyl 4-[[(1R,4R)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]benzoate
CID 6544491
(1R,4R)-N-(3-chlorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6543960
(1R,4R)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 98152064
(1R,4S)-4,7,7-trimethyl-3-oxo-N-[6-[[(1R,4S)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl]amino]-2-pyridinyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 1236888
(1R,4S)-N,4,7,7-tetramethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 906474
4,7,7-trimethyl-3-oxo-N-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 150598750
(1S,4S)-N',N',4,7,7-pentamethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbohydrazide
CID 98142919
(1R,4R)-N-(2-fluorophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 6558828
N-(2-bromophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide
CID 2898348

Frequently Asked Questions

What is the IUPAC name of (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The IUPAC name of (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide (CID 10517458) is (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide.
What is the SMILES notation for (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The canonical SMILES for (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is CC1(C)[C@@]2(C)CC[C@]1(C(=O)Nc1ccc(N)cc1)OC2=O.
What is the InChIKey of (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
The InChIKey is NGCHQOGOMAWLCH-JKSUJKDBSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-14(2)15(3)8-9-16(14,21-13(15)20)12(19)18-11-6-4-10(17)5-7-11/h4-7H,8-9,17H2,1-3H3,(H,18,19)/t15-,16+/m0/s1.
What are the key properties of (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide?
(1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide has a molecular weight of 288.35 g/mol, XLogP of 2.33, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-N-(4-aminophenyl)-4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxamide is sourced from PubChem (CID 10517458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).